CID 163682

1h-pyrazole-4-carboxamide, 1-(4-chlorophenyl)-n-methyl-5-(trifluoromethyl)-

Structural Information

Molecular Formula
C12H9ClF3N3O
SMILES
CNC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C12H9ClF3N3O/c1-17-11(20)9-6-18-19(10(9)12(14,15)16)8-4-2-7(13)3-5-8/h2-6H,1H3,(H,17,20)
InChIKey
IGWLREIMOUKKMC-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

303.03864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.045916 161.7
[M+Na]+ 326.027858 172.3
[M-H]- 302.031364 162.7
[M+NH4]+ 321.072463 176.7
[M+K]+ 342.001798 166.4
[M+H-H2O]+ 286.035900 151.6
[M+HCOO]- 348.036841 175.9
[M+CH3COO]- 362.052491 202.5
[M+Na-2H]- 324.013306 164.0
[M]+ 303.03809142 160.5
[M]- 303.03918858 160.5
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