CID 163681

1h-pyrazole-4-carboxamide, 1-(2,4-dichlorophenyl)-n-methyl-5-(trifluoromethyl)-

Structural Information

Molecular Formula
C12H8Cl2F3N3O
SMILES
CNC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)Cl)Cl)C(F)(F)F
InChI
InChI=1S/C12H8Cl2F3N3O/c1-18-11(21)7-5-19-20(10(7)12(15,16)17)9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,18,21)
InChIKey
QWRMKSFQRPGVIY-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.99966 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.00694 167.2
[M+Na]+ 359.98888 178.9
[M-H]- 335.99238 167.9
[M+NH4]+ 355.03348 181.5
[M+K]+ 375.96282 171.9
[M+H-H2O]+ 319.99692 157.7
[M+HCOO]- 381.99786 176.2
[M+CH3COO]- 396.01351 207.9
[M+Na-2H]- 357.97433 168.1
[M]+ 336.99911 167.6
[M]- 337.00021 167.6
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