CID 45082429

5-(difluoromethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H4F2N2O2
SMILES
C1=C(NN=C1C(=O)O)C(F)F
InChI
InChI=1S/C5H4F2N2O2/c6-4(7)2-1-3(5(10)11)9-8-2/h1,4H,(H,8,9)(H,10,11)
InChIKey
SVBYGDXOBUZSTN-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

162.02408 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.031356 127.1
[M+Na]+ 185.013298 135.9
[M-H]- 161.016804 123.2
[M+NH4]+ 180.057903 145.3
[M+K]+ 200.987238 133.7
[M+H-H2O]+ 145.021340 119.2
[M+HCOO]- 207.022281 144.6
[M+CH3COO]- 221.037931 171.0
[M+Na-2H]- 182.998746 129.7
[M]+ 162.02353142 122.5
[M]- 162.02462858 122.5
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