CID 19754697

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

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

0
References

139
Patents

162.02408 Da
Monoisotopic Mass

0.4
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

literature stripe

Patent stripe

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