CID 515018

N-(3,4-dimethyl-2-thienyl)-4-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1h-pyrazol-4-yl)diazenyl]benzenesulfonamide

Structural Information

Molecular Formula
C22H21N5O3S2
SMILES
CC1=CSC(=C1C)NS(=O)(=O)C2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C22H21N5O3S2/c1-14-13-31-21(15(14)2)26-32(29,30)19-11-9-17(10-12-19)23-24-20-16(3)25-27(22(20)28)18-7-5-4-6-8-18/h4-13,20,26H,1-3H3
InChIKey
DKUQAKGWVGGSBA-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylthiophen-2-yl)-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

467.10858 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11586 212.6
[M+Na]+ 490.09780 222.4
[M-H]- 466.10130 226.8
[M+NH4]+ 485.14240 223.4
[M+K]+ 506.07174 215.8
[M+H-H2O]+ 450.10584 204.1
[M+HCOO]- 512.10678 230.0
[M+CH3COO]- 526.12243 240.2
[M+Na-2H]- 488.08325 211.9
[M]+ 467.10803 218.9
[M]- 467.10913 218.9
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.