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]+ 163.03136 127.1
[M+Na]+ 185.01330 135.9
[M-H]- 161.01680 123.2
[M+NH4]+ 180.05790 145.3
[M+K]+ 200.98724 133.7
[M+H-H2O]+ 145.02134 119.2
[M+HCOO]- 207.02228 144.6
[M+CH3COO]- 221.03793 171.0
[M+Na-2H]- 182.99875 129.7
[M]+ 162.02353 122.5
[M]- 162.02463 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