CID 46928351

3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide

Structural Information

Molecular Formula
C6H7F2N3O
SMILES
CN1C=C(C(=N1)C(F)F)C(=O)N
InChI
InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKey
XNXCINUKGNQCEZ-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

767
Patents

175.05573 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.06301 131.8
[M+Na]+ 198.04495 141.2
[M-H]- 174.04845 130.5
[M+NH4]+ 193.08955 150.7
[M+K]+ 214.01889 139.6
[M+H-H2O]+ 158.05299 123.3
[M+HCOO]- 220.05393 152.2
[M+CH3COO]- 234.06958 182.5
[M+Na-2H]- 196.03040 133.6
[M]+ 175.05518 128.5
[M]- 175.05628 128.5
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