PubChemLite - Acid blue 182 (C23H19N3O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)N(C)C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C23H19N3O9S2/c1-11(27)26(2)12-7-8-15(17(9-12)36(30,31)32)25-16-10-18(37(33,34)35)21(24)20-19(16)22(28)13-5-3-4-6-14(13)23(20)29/h3-10,25H,24H2,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

WEROIAIOGYQPQN-UHFFFAOYSA-N

Compound name

4-[4-[acetyl(methyl)amino]-2-sulfoanilino]-1-amino-9,10-dioxoanthracene-2-sulfonic 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]+	546.06358	215.7
[M+Na]+	568.04552	220.0
[M-H]-	544.04902	220.2
[M+NH4]+	563.09012	219.9
[M+K]+	584.01946	217.3
[M+H-H2O]+	528.05356	207.9
[M+HCOO]-	590.05450	221.8
[M+CH3COO]-	604.07015	253.4
[M+Na-2H]-	566.03097	222.8
[M]+	545.05575	220.8
[M]-	545.05685	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.06358

215.7

[M+Na]+

568.04552

220.0

[M-H]-

544.04902

220.2

[M+NH4]+

563.09012

219.9

[M+K]+

584.01946

217.3

[M+H-H2O]+

528.05356

207.9

[M+HCOO]-

590.05450

221.8

[M+CH3COO]-

604.07015

253.4

[M+Na-2H]-

566.03097

222.8

[M]+

545.05575

220.8

[M]-

545.05685

220.8

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

Acid blue 182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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