PubChemLite - 12225-18-2 (C26H27ClN4O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=CC(=C(C=C2OC)S(=O)(=O)NC3=CC=CC=C3)OC

InChI

InChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)

InChIKey

WNWZKKBGFYKSGA-UHFFFAOYSA-N

Compound name

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazenyl]-3-oxobutanamide

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]+	591.13112	234.8
[M+Na]+	613.11306	238.5
[M-H]-	589.11656	246.8
[M+NH4]+	608.15766	238.4
[M+K]+	629.08700	237.3
[M+H-H2O]+	573.12110	223.9
[M+HCOO]-	635.12204	251.1
[M+CH3COO]-	649.13769	268.1
[M+Na-2H]-	611.09851	236.0
[M]+	590.12329	248.0
[M]-	590.12439	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13112

234.8

[M+Na]+

613.11306

238.5

[M-H]-

589.11656

246.8

[M+NH4]+

608.15766

238.4

[M+K]+

629.08700

237.3

[M+H-H2O]+

573.12110

223.9

[M+HCOO]-

635.12204

251.1

[M+CH3COO]-

649.13769

268.1

[M+Na-2H]-

611.09851

236.0

[M]+

590.12329

248.0

[M]-

590.12439

248.0

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

12225-18-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe