PubChemLite - 2-anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-methyl-2-sulfophenyl)amino)-9,10-dioxo- (C21H16N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=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/C21H16N2O8S2/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)

InChIKey

ZXJLRDYNAAGYLU-UHFFFAOYSA-N

Compound name

1-amino-4-(4-methyl-2-sulfoanilino)-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]+	489.04210	205.3
[M+Na]+	511.02404	212.4
[M-H]-	487.02754	209.4
[M+NH4]+	506.06864	212.1
[M+K]+	526.99798	207.1
[M+H-H2O]+	471.03208	198.0
[M+HCOO]-	533.03302	211.6
[M+CH3COO]-	547.04867	237.4
[M+Na-2H]-	509.00949	212.4
[M]+	488.03427	209.4
[M]-	488.03537	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.04210

205.3

[M+Na]+

511.02404

212.4

[M-H]-

487.02754

209.4

[M+NH4]+

506.06864

212.1

[M+K]+

526.99798

207.1

[M+H-H2O]+

471.03208

198.0

[M+HCOO]-

533.03302

211.6

[M+CH3COO]-

547.04867

237.4

[M+Na-2H]-

509.00949

212.4

[M]+

488.03427

209.4

[M]-

488.03537

209.4

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

2-anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-methyl-2-sulfophenyl)amino)-9,10-dioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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