PubChemLite - 128-98-3 (C21H16N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C21H16N2O7S2/c1-11-6-8-12(9-7-11)31(26,27)23-15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,28,29,30)

InChIKey

IIZQAPDECJYKDK-UHFFFAOYSA-N

Compound name

1-amino-4-[(4-methylphenyl)sulfonylamino]-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]+	473.04718	203.4
[M+Na]+	495.02912	211.1
[M-H]-	471.03262	208.8
[M+NH4]+	490.07372	211.6
[M+K]+	511.00306	205.2
[M+H-H2O]+	455.03716	195.9
[M+HCOO]-	517.03810	211.3
[M+CH3COO]-	531.05375	235.3
[M+Na-2H]-	493.01457	210.7
[M]+	472.03935	207.4
[M]-	472.04045	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.04718

203.4

[M+Na]+

495.02912

211.1

[M-H]-

471.03262

208.8

[M+NH4]+

490.07372

211.6

[M+K]+

511.00306

205.2

[M+H-H2O]+

455.03716

195.9

[M+HCOO]-

517.03810

211.3

[M+CH3COO]-

531.05375

235.3

[M+Na-2H]-

493.01457

210.7

[M]+

472.03935

207.4

[M]-

472.04045

207.4

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

128-98-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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