PubChemLite - Einecs 228-364-8 (C22H17N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)

InChIKey

CKDSSRXGNPFPPZ-UHFFFAOYSA-N

Compound name

4-(4-acetamidoanilino)-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]+	452.09108	199.5
[M+Na]+	474.07302	206.5
[M-H]-	450.07652	205.9
[M+NH4]+	469.11762	208.5
[M+K]+	490.04696	201.8
[M+H-H2O]+	434.08106	191.1
[M+HCOO]-	496.08200	213.6
[M+CH3COO]-	510.09765	238.1
[M+Na-2H]-	472.05847	204.3
[M]+	451.08325	201.6
[M]-	451.08435	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09108

199.5

[M+Na]+

474.07302

206.5

[M-H]-

450.07652

205.9

[M+NH4]+

469.11762

208.5

[M+K]+

490.04696

201.8

[M+H-H2O]+

434.08106

191.1

[M+HCOO]-

496.08200

213.6

[M+CH3COO]-

510.09765

238.1

[M+Na-2H]-

472.05847

204.3

[M]+

451.08325

201.6

[M]-

451.08435

201.6

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

Einecs 228-364-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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