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

24
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 185.6
[M+Na]+ 364.05264 198.5
[M-H]- 340.05614 190.8
[M+NH4]+ 359.09724 197.1
[M+K]+ 380.02658 191.2
[M+H-H2O]+ 324.06068 169.4
[M+HCOO]- 386.06162 197.9
[M+CH3COO]- 400.07727 194.8
[M+Na-2H]- 362.03809 185.1
[M]+ 341.06287 182.6
[M]- 341.06397 182.6
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