PubChemLite - Acid violet 9 (C34H27N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=[NH+]C5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C34H26N2O6S/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-32-19-23(36-30-16-13-24(17-21(30)2)43(39,40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41)/p+1

InChIKey

XRRSHJUXSQSJHZ-UHFFFAOYSA-O

Compound name

[9-(2-carboxyphenyl)-6-(2-methylanilino)xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium

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]+	592.16628	242.6
[M+Na]+	614.14822	247.5
[M-H]-	590.15172	254.4
[M+NH4]+	609.19282	242.9
[M+K]+	630.12216	237.1
[M+H-H2O]+	574.15626	232.6
[M+HCOO]-	636.15720	252.7
[M+CH3COO]-	650.17285	252.4
[M+Na-2H]-	612.13367	249.0
[M]+	591.15845	244.1
[M]-	591.15955	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.16628

242.6

[M+Na]+

614.14822

247.5

[M-H]-

590.15172

254.4

[M+NH4]+

609.19282

242.9

[M+K]+

630.12216

237.1

[M+H-H2O]+

574.15626

232.6

[M+HCOO]-

636.15720

252.7

[M+CH3COO]-

650.17285

252.4

[M+Na-2H]-

612.13367

249.0

[M]+

591.15845

244.1

[M]-

591.15955

244.1

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

Acid violet 9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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