CID 33781818

1-(difluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4F2N2O2
SMILES
C1=C(C=NN1C(F)F)C(=O)O
InChI
InChI=1S/C5H4F2N2O2/c6-5(7)9-2-3(1-8-9)4(10)11/h1-2,5H,(H,10,11)
InChIKey
IULWOQYXUCMXJG-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

162.02408 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.031356 126.3
[M+Na]+ 185.013298 135.5
[M-H]- 161.016804 123.8
[M+NH4]+ 180.057903 145.3
[M+K]+ 200.987238 134.3
[M+H-H2O]+ 145.021340 118.2
[M+HCOO]- 207.022281 145.3
[M+CH3COO]- 221.037931 173.5
[M+Na-2H]- 182.998746 129.5
[M]+ 162.02353142 123.6
[M]- 162.02462858 123.6
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