111211-45-1 (C17H15Cl2N7O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C17H15Cl2N7O9S3/c18-15-22-16(19)24-17(23-15)21-13-7-11(20)12(8-14(13)37(29,30)31)26-25-9-1-3-10(4-2-9)36(27,28)6-5-35-38(32,33)34/h1-4,7-8H,5-6,20H2,(H,29,30,31)(H,32,33,34)(H,21,22,23,24)

InChIKey

GLPZOLGMDAGIRZ-UHFFFAOYSA-N

Compound name

4-amino-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic 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]+	627.954276	225.7
[M+Na]+	649.936218	230.6
[M-H]-	625.939724	230.0
[M+NH4]+	644.980823	223.2
[M+K]+	665.910158	223.5
[M+H-H2O]+	609.944260	218.5
[M+HCOO]-	671.945201	223.1
[M+CH3COO]-	685.960851	256.1
[M+Na-2H]-	647.921666	236.9
[M]+	626.94645142	232.1
[M]-	626.94754858	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.954276

225.7

[M+Na]+

649.936218

230.6

[M-H]-

625.939724

230.0

[M+NH4]+

644.980823

223.2

[M+K]+

665.910158

223.5

[M+H-H2O]+

609.944260

218.5

[M+HCOO]-

671.945201

223.1

[M+CH3COO]-

685.960851

256.1

[M+Na-2H]-

647.921666

236.9

[M]+

626.94645142

232.1

[M]-

626.94754858

232.1

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

111211-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe