PubChemLite - 93941-04-9 (C26H20ClN7O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H20ClN7O10S3/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)

InChIKey

RGYRTBCWFPJLQZ-UHFFFAOYSA-N

Compound name

5-[[4-chloro-6-(2-methylanilino)-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]+	722.01948	232.3
[M+Na]+	744.00142	245.6
[M-H]-	720.00492	230.9
[M+NH4]+	739.04602	237.3
[M+K]+	759.97536	229.8
[M+H-H2O]+	704.00946	217.4
[M+HCOO]-	766.01040	239.0
[M+CH3COO]-	780.02605	275.5
[M+Na-2H]-	741.98687	248.9
[M]+	721.01165	267.1
[M]-	721.01275	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.01948

232.3

[M+Na]+

744.00142

245.6

[M-H]-

720.00492

230.9

[M+NH4]+

739.04602

237.3

[M+K]+

759.97536

229.8

[M+H-H2O]+

704.00946

217.4

[M+HCOO]-

766.01040

239.0

[M+CH3COO]-

780.02605

275.5

[M+Na-2H]-

741.98687

248.9

[M]+

721.01165

267.1

[M]-

721.01275

267.1

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

93941-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe