61752-67-8 (C22H17N3O9S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

QIELAUKYOCQYFZ-UHFFFAOYSA-N

Compound name

4-(4-acetamidoanilino)-1-aminooxysulfonyl-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]+	532.047926	212.2
[M+Na]+	554.029868	216.9
[M-H]-	530.033374	216.7
[M+NH4]+	549.074473	216.9
[M+K]+	570.003808	213.2
[M+H-H2O]+	514.037910	204.1
[M+HCOO]-	576.038851	219.9
[M+CH3COO]-	590.054501	248.2
[M+Na-2H]-	552.015316	221.0
[M]+	531.04010142	217.1
[M]-	531.04119858	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.047926

212.2

[M+Na]+

554.029868

216.9

[M-H]-

530.033374

216.7

[M+NH4]+

549.074473

216.9

[M+K]+

570.003808

213.2

[M+H-H2O]+

514.037910

204.1

[M+HCOO]-

576.038851

219.9

[M+CH3COO]-

590.054501

248.2

[M+Na-2H]-

552.015316

221.0

[M]+

531.04010142

217.1

[M]-

531.04119858

217.1

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

61752-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe