PubChemLite - Dtxsid30867901 (C27H22ClN7O10S3)

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(=N4)Cl)N(C)C5=CC=CC=C5)O)S(=O)(=O)O

InChI

InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)

InChIKey

RUYHWXYGLUTLJB-UHFFFAOYSA-N

Compound name

5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-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]+	736.03518	232.8
[M+Na]+	758.01712	246.1
[M-H]-	734.02062	232.4
[M+NH4]+	753.06172	238.2
[M+K]+	773.99106	229.5
[M+H-H2O]+	718.02516	217.8
[M+HCOO]-	780.02610	239.8
[M+CH3COO]-	794.04175	280.1
[M+Na-2H]-	756.00257	250.7
[M]+	735.02735	270.0
[M]-	735.02845	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.03518

232.8

[M+Na]+

758.01712

246.1

[M-H]-

734.02062

232.4

[M+NH4]+

753.06172

238.2

[M+K]+

773.99106

229.5

[M+H-H2O]+

718.02516

217.8

[M+HCOO]-

780.02610

239.8

[M+CH3COO]-

794.04175

280.1

[M+Na-2H]-

756.00257

250.7

[M]+

735.02735

270.0

[M]-

735.02845

270.0

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

Dtxsid30867901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe