CID 281408

Nsc134191

Structural Information

Molecular Formula
C22H21N5O4S
SMILES
CC1=CC=CC=C1NC(=O)C(C(=O)C)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3
InChI
InChI=1S/C22H21N5O4S/c1-15-7-3-4-8-19(15)24-22(29)21(16(2)28)26-25-17-10-12-18(13-11-17)32(30,31)27-20-9-5-6-14-23-20/h3-14,21H,1-2H3,(H,23,27)(H,24,29)
InChIKey
WITQEAPGFUVEIQ-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-3-oxo-2-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

451.13144 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13872 204.7
[M+Na]+ 474.12066 208.2
[M-H]- 450.12416 215.0
[M+NH4]+ 469.16526 211.2
[M+K]+ 490.09460 204.4
[M+H-H2O]+ 434.12870 193.1
[M+HCOO]- 496.12964 225.0
[M+CH3COO]- 510.14529 241.8
[M+Na-2H]- 472.10611 209.3
[M]+ 451.13089 207.5
[M]- 451.13199 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.