PubChemLite - C.i. mordant black 13 (C26H18N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)S(=O)(=O)O)NC5=CC=C(C=C5)S(=O)(=O)O)O

InChI

InChI=1S/C26H18N2O9S2/c29-24-18-3-1-2-4-19(18)25(30)23-22(24)20(27-14-5-9-16(10-6-14)38(32,33)34)13-21(26(23)31)28-15-7-11-17(12-8-15)39(35,36)37/h1-13,27-28,31H,(H,32,33,34)(H,35,36,37)

InChIKey

LUHXAYBRFPDKFS-UHFFFAOYSA-N

Compound name

4-[[4-hydroxy-9,10-dioxo-3-(4-sulfoanilino)anthracen-1-yl]amino]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]+	567.05263	221.0
[M+Na]+	589.03457	226.1
[M-H]-	565.03807	226.7
[M+NH4]+	584.07917	223.5
[M+K]+	605.00851	221.2
[M+H-H2O]+	549.04261	212.3
[M+HCOO]-	611.04355	226.5
[M+CH3COO]-	625.05920	249.3
[M+Na-2H]-	587.02002	230.4
[M]+	566.04480	224.7
[M]-	566.04590	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.05263

221.0

[M+Na]+

589.03457

226.1

[M-H]-

565.03807

226.7

[M+NH4]+

584.07917

223.5

[M+K]+

605.00851

221.2

[M+H-H2O]+

549.04261

212.3

[M+HCOO]-

611.04355

226.5

[M+CH3COO]-

625.05920

249.3

[M+Na-2H]-

587.02002

230.4

[M]+

566.04480

224.7

[M]-

566.04590

224.7

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

C.i. mordant black 13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe