CID 327691

78503-91-0

Structural Information

Molecular Formula
C18H16N6O5S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)NC(=O)C)C(=O)C3=CC=NC=C3
InChI
InChI=1S/C18H16N6O5S/c1-11-16(18(27)24(22-11)17(26)13-7-9-19-10-8-13)21-20-14-3-5-15(6-4-14)30(28,29)23-12(2)25/h3-10,16H,1-2H3,(H,23,25)
InChIKey
GTFYXSJCBAJBAZ-UHFFFAOYSA-N
Compound name
N-[4-[[3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.0903 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09758 198.3
[M+Na]+ 451.07952 205.6
[M-H]- 427.08302 208.0
[M+NH4]+ 446.12412 206.2
[M+K]+ 467.05346 202.1
[M+H-H2O]+ 411.08756 188.0
[M+HCOO]- 473.08850 217.4
[M+CH3COO]- 487.10415 232.9
[M+Na-2H]- 449.06497 200.7
[M]+ 428.08975 203.1
[M]- 428.09085 203.1
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.