CID 10042938

Cox2-in-1

Structural Information

Molecular Formula
C17H12FN3O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C17H12FN3O2S/c1-24(22,23)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3
InChIKey
NKBRWXWNSUIHNI-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

341.06342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07070 175.1
[M+Na]+ 364.05264 188.5
[M+NH4]+ 359.09724 178.2
[M+K]+ 380.02658 178.4
[M-H]- 340.05614 170.0
[M+Na-2H]- 362.03809 180.3
[M]+ 341.06287 175.2
[M]- 341.06397 175.2
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

patents stripe