PubChemLite - Einecs 264-004-6 (C24H18N4O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C24H18N4O9S3/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)

InChIKey

XQKZTBOOQODQOQ-UHFFFAOYSA-N

Compound name

2-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-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]+	603.03088	235.1
[M+Na]+	625.01282	242.8
[M-H]-	601.01632	237.7
[M+NH4]+	620.05742	234.9
[M+K]+	640.98676	235.4
[M+H-H2O]+	585.02086	229.8
[M+HCOO]-	647.02180	234.2
[M+CH3COO]-	661.03745	245.7
[M+Na-2H]-	622.99827	245.3
[M]+	602.02305	240.3
[M]-	602.02415	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.03088

235.1

[M+Na]+

625.01282

242.8

[M-H]-

601.01632

237.7

[M+NH4]+

620.05742

234.9

[M+K]+

640.98676

235.4

[M+H-H2O]+

585.02086

229.8

[M+HCOO]-

647.02180

234.2

[M+CH3COO]-

661.03745

245.7

[M+Na-2H]-

622.99827

245.3

[M]+

602.02305

240.3

[M]-

602.02415

240.3

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

Einecs 264-004-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe