PubChemLite - Acid violet 9 (C34H27N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=CC4=[O+]3)NC5=C(C=C(C=C5)S(=O)(=O)O)C)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/h3-19,35-36H,1-2H3,(H-,37,38,39,40,41)/p+1

InChIKey

OOOJBBUBZCLWDE-UHFFFAOYSA-O

Compound name

2-[3-(2-methylanilino)-6-(2-methyl-4-sulfoanilino)xanthen-10-ium-9-yl]benzoic 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]+	592.16628	243.3
[M+Na]+	614.14822	248.7
[M-H]-	590.15172	255.4
[M+NH4]+	609.19282	243.6
[M+K]+	630.12216	238.8
[M+H-H2O]+	574.15626	233.0
[M+HCOO]-	636.15720	254.4
[M+CH3COO]-	650.17285	253.1
[M+Na-2H]-	612.13367	250.4
[M]+	591.15845	246.7
[M]-	591.15955	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.16628

243.3

[M+Na]+

614.14822

248.7

[M-H]-

590.15172

255.4

[M+NH4]+

609.19282

243.6

[M+K]+

630.12216

238.8

[M+H-H2O]+

574.15626

233.0

[M+HCOO]-

636.15720

254.4

[M+CH3COO]-

650.17285

253.1

[M+Na-2H]-

612.13367

250.4

[M]+

591.15845

246.7

[M]-

591.15955

246.7

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

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