CID 115239

162054-19-5

Structural Information

Molecular Formula
C17H12F4N2O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKey
JHBIMJKLBUMNAU-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

102
References

610
Patents

384.05557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06285 183.8
[M+Na]+ 407.04479 195.7
[M-H]- 383.04829 187.3
[M+NH4]+ 402.08939 195.4
[M+K]+ 423.01873 188.7
[M+H-H2O]+ 367.05283 172.2
[M+HCOO]- 429.05377 195.1
[M+CH3COO]- 443.06942 213.9
[M+Na-2H]- 405.03024 183.8
[M]+ 384.05502 183.1
[M]- 384.05612 183.1
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

patents stripe