CID 4306515

5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole

Structural Information

Molecular Formula
C17H12ClF3N2O
SMILES
COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(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
PQUGCKBLVKJMNT-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

316
References

874
Patents

352.05902 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06630 176.8
[M+Na]+ 375.04824 188.4
[M-H]- 351.05174 180.8
[M+NH4]+ 370.09284 190.0
[M+K]+ 391.02218 180.8
[M+H-H2O]+ 335.05628 165.1
[M+HCOO]- 397.05722 190.2
[M+CH3COO]- 411.07287 210.1
[M+Na-2H]- 373.03369 178.4
[M]+ 352.05847 177.6
[M]- 352.05957 177.6
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

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