CID 271032

Nsc114416

Structural Information

Molecular Formula
C19H17N7O3S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)C)C4=CC=CC=C4
InChI
InChI=1S/C19H17N7O3S2/c1-12-17(18(27)26(24-12)15-6-4-3-5-7-15)22-21-14-8-10-16(11-9-14)31(28,29)25-19-23-20-13(2)30-19/h3-11,17H,1-2H3,(H,23,25)
InChIKey
YELXRFXLPAPXNK-UHFFFAOYSA-N
Compound name
4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

455.08344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09072 206.0
[M+Na]+ 478.07266 216.5
[M-H]- 454.07616 218.1
[M+NH4]+ 473.11726 214.4
[M+K]+ 494.04660 209.9
[M+H-H2O]+ 438.08070 197.0
[M+HCOO]- 500.08164 222.1
[M+CH3COO]- 514.09729 215.6
[M+Na-2H]- 476.05811 207.1
[M]+ 455.08289 211.6
[M]- 455.08399 211.6
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.