PubChemLite - 4-[[4-(acetylmethylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid (C23H19N3O6S)

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

InChI

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

InChIKey

WSRPJLLCAIEYPG-UHFFFAOYSA-N

Compound name

4-[4-[acetyl(methyl)amino]anilino]-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]+	466.10674	204.0
[M+Na]+	488.08868	210.5
[M-H]-	464.09218	211.6
[M+NH4]+	483.13328	212.9
[M+K]+	504.06262	207.1
[M+H-H2O]+	448.09672	195.3
[M+HCOO]-	510.09766	218.1
[M+CH3COO]-	524.11331	243.8
[M+Na-2H]-	486.07413	207.7
[M]+	465.09891	207.5
[M]-	465.10001	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.10674

204.0

[M+Na]+

488.08868

210.5

[M-H]-

464.09218

211.6

[M+NH4]+

483.13328

212.9

[M+K]+

504.06262

207.1

[M+H-H2O]+

448.09672

195.3

[M+HCOO]-

510.09766

218.1

[M+CH3COO]-

524.11331

243.8

[M+Na-2H]-

486.07413

207.7

[M]+

465.09891

207.5

[M]-

465.10001

207.5

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

4-[[4-(acetylmethylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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