PubChemLite - 70209-99-3 (C23H16BrN3O9S2)

Structural Information

Molecular Formula

SMILES

C=C(C(=O)NC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)Br

InChI

InChI=1S/C23H16BrN3O9S2/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36)

InChIKey

KWPQTIBXONETGA-UHFFFAOYSA-N

Compound name

1-amino-4-[4-(2-bromoprop-2-enoylamino)-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]+	621.95838	204.7
[M+Na]+	643.94032	210.4
[M-H]-	619.94382	209.5
[M+NH4]+	638.98492	209.1
[M+K]+	659.91426	198.8
[M+H-H2O]+	603.94836	202.1
[M+HCOO]-	665.94930	207.9
[M+CH3COO]-	679.96495	256.0
[M+Na-2H]-	641.92577	213.5
[M]+	620.95055	224.5
[M]-	620.95165	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.95838

204.7

[M+Na]+

643.94032

210.4

[M-H]-

619.94382

209.5

[M+NH4]+

638.98492

209.1

[M+K]+

659.91426

198.8

[M+H-H2O]+

603.94836

202.1

[M+HCOO]-

665.94930

207.9

[M+CH3COO]-

679.96495

256.0

[M+Na-2H]-

641.92577

213.5

[M]+

620.95055

224.5

[M]-

620.95165

224.5

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

70209-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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