PubChemLite - Einecs 273-401-3 (C21H14ClF2N5O8S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H14ClF2N5O8S2/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)

InChIKey

KCZOPKRAMYITNC-UHFFFAOYSA-N

Compound name

7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic 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]+	602.00128	226.0
[M+Na]+	623.98322	234.6
[M-H]-	599.98672	230.5
[M+NH4]+	619.02782	226.5
[M+K]+	639.95716	228.4
[M+H-H2O]+	583.99126	215.7
[M+HCOO]-	645.99220	229.6
[M+CH3COO]-	660.00785	257.4
[M+Na-2H]-	621.96867	233.5
[M]+	600.99345	233.7
[M]-	600.99455	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.00128

226.0

[M+Na]+

623.98322

234.6

[M-H]-

599.98672

230.5

[M+NH4]+

619.02782

226.5

[M+K]+

639.95716

228.4

[M+H-H2O]+

583.99126

215.7

[M+HCOO]-

645.99220

229.6

[M+CH3COO]-

660.00785

257.4

[M+Na-2H]-

621.96867

233.5

[M]+

600.99345

233.7

[M]-

600.99455

233.7

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

Einecs 273-401-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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