CID 66878718

716362-12-8

Structural Information

Molecular Formula
C5H3F3N2O2
SMILES
C1=NNC(=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-10-3(2)4(11)12/h1H,(H,9,10)(H,11,12)
InChIKey
DAJWLVKYZBEQFI-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

180.01466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02194 129.7
[M+Na]+ 203.00388 139.3
[M-H]- 179.00738 124.8
[M+NH4]+ 198.04848 147.4
[M+K]+ 218.97782 136.7
[M+H-H2O]+ 163.01192 121.5
[M+HCOO]- 225.01286 145.6
[M+CH3COO]- 239.02851 172.6
[M+Na-2H]- 200.98933 133.8
[M]+ 180.01411 123.9
[M]- 180.01521 123.9
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

patents stripe