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]+	534.184576	228.3
[M+Na]+	556.166518	232.2
[M-H]-	532.170024	241.9
[M+NH4]+	551.211123	231.4
[M+K]+	572.140458	223.9
[M+H-H2O]+	516.174560	215.8
[M+HCOO]-	578.175501	244.4
[M+CH3COO]-	592.191151	234.1
[M+Na-2H]-	554.151966	229.6
[M]+	533.17675142	225.2
[M]-	533.17784858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.184576

228.3

[M+Na]+

556.166518

232.2

[M-H]-

532.170024

241.9

[M+NH4]+

551.211123

231.4

[M+K]+

572.140458

223.9

[M+H-H2O]+

516.174560

215.8

[M+HCOO]-

578.175501

244.4

[M+CH3COO]-

592.191151

234.1

[M+Na-2H]-

554.151966

229.6

[M]+

533.17675142

225.2

[M]-

533.17784858

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