PubChemLite - 75268-68-7 (C22H16ClN3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)NC(=O)CCl)S(=O)(=O)O)N

InChI

InChI=1S/C22H16ClN3O6S/c23-10-17(27)26-12-5-3-4-11(8-12)25-15-9-16(33(30,31)32)20(24)19-18(15)21(28)13-6-1-2-7-14(13)22(19)29/h1-9,25H,10,24H2,(H,26,27)(H,30,31,32)

InChIKey

ZNSVDUZZRVPXAZ-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(2-chloroacetyl)amino]anilino]-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]+	486.05211	205.3
[M+Na]+	508.03405	213.1
[M-H]-	484.03755	211.9
[M+NH4]+	503.07865	214.0
[M+K]+	524.00799	207.4
[M+H-H2O]+	468.04209	198.2
[M+HCOO]-	530.04303	215.3
[M+CH3COO]-	544.05868	241.4
[M+Na-2H]-	506.01950	209.9
[M]+	485.04428	210.1
[M]-	485.04538	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.05211

205.3

[M+Na]+

508.03405

213.1

[M-H]-

484.03755

211.9

[M+NH4]+

503.07865

214.0

[M+K]+

524.00799

207.4

[M+H-H2O]+

468.04209

198.2

[M+HCOO]-

530.04303

215.3

[M+CH3COO]-

544.05868

241.4

[M+Na-2H]-

506.01950

209.9

[M]+

485.04428

210.1

[M]-

485.04538

210.1

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

75268-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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