PubChemLite - 50326-33-5 (C25H20ClN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC)O)S(=O)(=O)O

InChI

InChI=1S/C25H20ClN3O6S/c1-14-11-22(36(32,33)34)20(13-18(14)26)28-29-23-16-8-4-3-7-15(16)12-17(24(23)30)25(31)27-19-9-5-6-10-21(19)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)

InChIKey

XFCKJMPKYPYQLS-UHFFFAOYSA-N

Compound name

4-chloro-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic 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]+	526.08338	220.1
[M+Na]+	548.06532	227.9
[M-H]-	524.06882	231.1
[M+NH4]+	543.10992	227.1
[M+K]+	564.03926	223.0
[M+H-H2O]+	508.07336	210.8
[M+HCOO]-	570.07430	234.0
[M+CH3COO]-	584.08995	249.9
[M+Na-2H]-	546.05077	224.2
[M]+	525.07555	228.9
[M]-	525.07665	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.08338

220.1

[M+Na]+

548.06532

227.9

[M-H]-

524.06882

231.1

[M+NH4]+

543.10992

227.1

[M+K]+

564.03926

223.0

[M+H-H2O]+

508.07336

210.8

[M+HCOO]-

570.07430

234.0

[M+CH3COO]-

584.08995

249.9

[M+Na-2H]-

546.05077

224.2

[M]+

525.07555

228.9

[M]-

525.07665

228.9

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

50326-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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