CID 372588

Nsc647949

Structural Information

Molecular Formula
C20H20N6O5S
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C20H20N6O5S/c1-12-3-5-14(6-4-12)22-17(27)11-18(28)26-20(29)19(13(2)25-26)24-23-15-7-9-16(10-8-15)32(21,30)31/h3-10,19H,11H2,1-2H3,(H,22,27)(H2,21,30,31)
InChIKey
FCXBPWBPQBNIRQ-UHFFFAOYSA-N
Compound name
3-[3-methyl-5-oxo-4-[(4-sulfamoylphenyl)diazenyl]-4H-pyrazol-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.12158 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.12886 206.4
[M+Na]+ 479.11080 212.5
[M-H]- 455.11430 216.6
[M+NH4]+ 474.15540 214.0
[M+K]+ 495.08474 208.8
[M+H-H2O]+ 439.11884 196.1
[M+HCOO]- 501.11978 226.3
[M+CH3COO]- 515.13543 242.4
[M+Na-2H]- 477.09625 207.2
[M]+ 456.12103 210.1
[M]- 456.12213 210.1
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.