PubChemLite - Alkali blue g (C32H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N

InChI

InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,34H,33H2,1H3,(H,36,37,38)

InChIKey

HKAGEPARHQTMCZ-UHFFFAOYSA-N

Compound name

2-[[4-[(4-amino-3-methylphenyl)-(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]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]+	534.18458	228.3
[M+Na]+	556.16652	232.2
[M-H]-	532.17002	241.9
[M+NH4]+	551.21112	231.4
[M+K]+	572.14046	223.9
[M+H-H2O]+	516.17456	215.8
[M+HCOO]-	578.17550	244.4
[M+CH3COO]-	592.19115	234.1
[M+Na-2H]-	554.15197	229.6
[M]+	533.17675	225.2
[M]-	533.17785	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.18458

228.3

[M+Na]+

556.16652

232.2

[M-H]-

532.17002

241.9

[M+NH4]+

551.21112

231.4

[M+K]+

572.14046

223.9

[M+H-H2O]+

516.17456

215.8

[M+HCOO]-

578.17550

244.4

[M+CH3COO]-

592.19115

234.1

[M+Na-2H]-

554.15197

229.6

[M]+

533.17675

225.2

[M]-

533.17785

225.2

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

Alkali blue g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe