CID 372587

Nsc647948

Structural Information

Molecular Formula
C19H17ClN6O5S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)N)C(=O)CC(=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H17ClN6O5S/c1-11-18(24-23-13-5-7-15(8-6-13)32(21,30)31)19(29)26(25-11)17(28)10-16(27)22-14-4-2-3-12(20)9-14/h2-9,18H,10H2,1H3,(H,22,27)(H2,21,30,31)
InChIKey
OHRHOUOFJDCRGR-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-3-[3-methyl-5-oxo-4-[(4-sulfamoylphenyl)diazenyl]-4H-pyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.06696 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.07424 209.9
[M+Na]+ 499.05618 217.1
[M-H]- 475.05968 220.3
[M+NH4]+ 494.10078 217.7
[M+K]+ 515.03012 212.4
[M+H-H2O]+ 459.06422 200.6
[M+HCOO]- 521.06516 225.7
[M+CH3COO]- 535.08081 242.8
[M+Na-2H]- 497.04163 210.7
[M]+ 476.06641 215.6
[M]- 476.06751 215.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.