CID 161317

51147-75-2

Structural Information

Molecular Formula
C17H15ClN4O4S
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)Cl)N=NC3=C(C=CC(=C3)S(=O)(=O)C)O
InChI
InChI=1S/C17H15ClN4O4S/c1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23/h3-9,21,23H,1-2H3
InChIKey
LGFNTOIMBPEVPO-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.05026 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.05754 193.3
[M+Na]+ 429.03948 206.6
[M+NH4]+ 424.08408 198.4
[M+K]+ 445.01342 200.5
[M-H]- 405.04298 197.0
[M+Na-2H]- 427.02493 200.5
[M]+ 406.04971 196.7
[M]- 406.05081 196.7
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.