93964-20-6 (C22H17N3O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C=CC=C4S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C22H17N3O9S2/c1-10(26)24-11-5-7-12(8-6-11)25-14-9-16(36(32,33)34)20(23)19-18(14)22(28)17-13(21(19)27)3-2-4-15(17)35(29,30)31/h2-9,25H,23H2,1H3,(H,24,26)(H,29,30,31)(H,32,33,34)

InChIKey

TXFCMXHXEUCLNJ-UHFFFAOYSA-N

Compound name

8-(4-acetamidoanilino)-5-amino-9,10-dioxoanthracene-1,6-disulfonic 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]+	532.047926	211.9
[M+Na]+	554.029868	216.7
[M-H]-	530.033374	215.2
[M+NH4]+	549.074473	216.1
[M+K]+	570.003808	212.6
[M+H-H2O]+	514.037910	204.3
[M+HCOO]-	576.038851	217.9
[M+CH3COO]-	590.054501	248.1
[M+Na-2H]-	552.015316	219.9
[M]+	531.04010142	215.6
[M]-	531.04119858	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.047926

211.9

[M+Na]+

554.029868

216.7

[M-H]-

530.033374

215.2

[M+NH4]+

549.074473

216.1

[M+K]+

570.003808

212.6

[M+H-H2O]+

514.037910

204.3

[M+HCOO]-

576.038851

217.9

[M+CH3COO]-

590.054501

248.1

[M+Na-2H]-

552.015316

219.9

[M]+

531.04010142

215.6

[M]-

531.04119858

215.6

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

93964-20-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe