CID 102568317

5-(trifluoromethyl)-4,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H5F3N2O2
SMILES
C1C(NN=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H5F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h3,10H,1H2,(H,11,12)
InChIKey
PGUBVFPMCYLZSA-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.03032 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03760 131.8
[M+Na]+ 205.01954 140.3
[M-H]- 181.02304 126.4
[M+NH4]+ 200.06414 149.3
[M+K]+ 220.99348 137.9
[M+H-H2O]+ 165.02758 123.6
[M+HCOO]- 227.02852 146.1
[M+CH3COO]- 241.04417 172.9
[M+Na-2H]- 203.00499 134.8
[M]+ 182.02977 124.5
[M]- 182.03087 124.5
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

No patent data available for this compound.