PubChemLite - Einecs 289-304-4 (C23H19N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)

InChIKey

VXTMMTJFULCPPG-UHFFFAOYSA-N

Compound name

1-amino-9,10-dioxo-4-[3-(propanoylamino)anilino]anthracene-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]+	466.10674	203.6
[M+Na]+	488.08868	210.2
[M-H]-	464.09218	209.8
[M+NH4]+	483.13328	212.0
[M+K]+	504.06262	205.3
[M+H-H2O]+	448.09672	195.0
[M+HCOO]-	510.09766	217.4
[M+CH3COO]-	524.11331	241.0
[M+Na-2H]-	486.07413	208.0
[M]+	465.09891	206.0
[M]-	465.10001	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.10674

203.6

[M+Na]+

488.08868

210.2

[M-H]-

464.09218

209.8

[M+NH4]+

483.13328

212.0

[M+K]+

504.06262

205.3

[M+H-H2O]+

448.09672

195.0

[M+HCOO]-

510.09766

217.4

[M+CH3COO]-

524.11331

241.0

[M+Na-2H]-

486.07413

208.0

[M]+

465.09891

206.0

[M]-

465.10001

206.0

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

Einecs 289-304-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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