CID 68954028

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

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CC1=NN(C(=C1C(=O)O)C(F)(F)F)C
InChI
InChI=1S/C7H7F3N2O2/c1-3-4(6(13)14)5(7(8,9)10)12(2)11-3/h1-2H3,(H,13,14)
InChIKey
GOHHCEGCQPODCB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

208.04596 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 137.5
[M+Na]+ 231.03518 148.5
[M-H]- 207.03868 134.5
[M+NH4]+ 226.07978 155.5
[M+K]+ 247.00912 146.3
[M+H-H2O]+ 191.04322 129.5
[M+HCOO]- 253.04416 154.2
[M+CH3COO]- 267.05981 183.6
[M+Na-2H]- 229.02063 139.8
[M]+ 208.04541 135.1
[M]- 208.04651 135.1
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