PubChemLite - Einecs 276-911-4 (C27H22ClN7O10S3)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)Cl

InChI

InChI=1S/C27H22ClN7O10S3/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42/h3-14,36H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)

InChIKey

KTCBIBVSRIRNAG-UHFFFAOYSA-N

Compound name

5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(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	232.7
[M+Na]+	758.01712	245.8
[M-H]-	734.02062	232.0
[M+NH4]+	753.06172	237.9
[M+K]+	773.99106	229.5
[M+H-H2O]+	718.02516	217.3
[M+HCOO]-	780.02610	239.6
[M+CH3COO]-	794.04175	278.7
[M+Na-2H]-	756.00257	250.0
[M]+	735.02735	269.5
[M]-	735.02845	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.03518

232.7

[M+Na]+

758.01712

245.8

[M-H]-

734.02062

232.0

[M+NH4]+

753.06172

237.9

[M+K]+

773.99106

229.5

[M+H-H2O]+

718.02516

217.3

[M+HCOO]-

780.02610

239.6

[M+CH3COO]-

794.04175

278.7

[M+Na-2H]-

756.00257

250.0

[M]+

735.02735

269.5

[M]-

735.02845

269.5

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

Einecs 276-911-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe