CID 112712799

1545763-55-0

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
CC1=NN(C=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c1-3-4(5(12)13)2-11(10-3)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey
GBHDAKVIPPMAOA-UHFFFAOYSA-N
Compound name
3-methyl-1-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.037596 133.3
[M+Na]+ 217.019538 143.8
[M-H]- 193.023044 130.0
[M+NH4]+ 212.064143 151.5
[M+K]+ 232.993478 141.9
[M+H-H2O]+ 177.027580 125.1
[M+HCOO]- 239.028521 150.3
[M+CH3COO]- 253.044171 179.3
[M+Na-2H]- 215.004986 136.7
[M]+ 194.02977142 130.1
[M]- 194.03086858 130.1
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