CID 23361723

151734-01-9

Structural Information

Molecular Formula
C6H4F4N2O2
SMILES
CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)F
InChI
InChI=1S/C6H4F4N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKey
CFIFNLXETZBBAS-UHFFFAOYSA-N
Compound name
5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

212.02089 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.028166 135.2
[M+Na]+ 235.010108 146.7
[M-H]- 211.013614 130.9
[M+NH4]+ 230.054713 152.9
[M+K]+ 250.984048 144.2
[M+H-H2O]+ 195.018150 126.4
[M+HCOO]- 257.019091 151.1
[M+CH3COO]- 271.034741 183.4
[M+Na-2H]- 232.995556 137.4
[M]+ 212.02034142 131.2
[M]- 212.02143858 131.2
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