CID 131010954

Methyl 1-methyl-5-(trifluoromethyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CN1C(=CC(=N1)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c1-12-5(7(8,9)10)3-4(11-12)6(13)14-2/h3H,1-2H3
InChIKey
MMLLZABIWBBTAQ-UHFFFAOYSA-N
Compound name
methyl 1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04596 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 137.5
[M+Na]+ 231.03518 148.1
[M-H]- 207.03868 135.5
[M+NH4]+ 226.07978 155.9
[M+K]+ 247.00912 146.8
[M+H-H2O]+ 191.04322 128.9
[M+HCOO]- 253.04416 155.7
[M+CH3COO]- 267.05981 184.3
[M+Na-2H]- 229.02063 140.9
[M]+ 208.04541 136.5
[M]- 208.04651 136.5
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.