PubChemLite - 2,7-naphthalenedisulfonic acid, 5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-((4-methyl-2-sulfophenyl)azo)-, sodium salt (C22H17ClFN5O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=C4Cl)C)F)O)S(=O)(=O)O

InChI

InChI=1S/C22H17ClFN5O10S3/c1-9-3-4-13(15(5-9)41(34,35)36)28-29-19-16(42(37,38)39)7-11-6-12(40(31,32)33)8-14(17(11)20(19)30)26-21-18(23)10(2)25-22(24)27-21/h3-8,30H,1-2H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChIKey

KWWRCWADRLXDSD-UHFFFAOYSA-N

Compound name

5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	661.98828	236.1
[M+Na]+	683.97022	241.4
[M-H]-	659.97372	238.6
[M+NH4]+	679.01482	232.9
[M+K]+	699.94416	235.0
[M+H-H2O]+	643.97826	227.9
[M+HCOO]-	705.97920	232.9
[M+CH3COO]-	719.99485	264.4
[M+Na-2H]-	681.95567	238.3
[M]+	660.98045	242.8
[M]-	660.98155	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.98828

236.1

[M+Na]+

683.97022

241.4

[M-H]-

659.97372

238.6

[M+NH4]+

679.01482

232.9

[M+K]+

699.94416

235.0

[M+H-H2O]+

643.97826

227.9

[M+HCOO]-

705.97920

232.9

[M+CH3COO]-

719.99485

264.4

[M+Na-2H]-

681.95567

238.3

[M]+

660.98045

242.8

[M]-

660.98155

242.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,7-naphthalenedisulfonic acid, 5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-4-hydroxy-3-((4-methyl-2-sulfophenyl)azo)-, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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