CID 83387443

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

208.04596 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.053236 137.5
[M+Na]+ 231.035178 148.1
[M-H]- 207.038684 135.5
[M+NH4]+ 226.079783 155.9
[M+K]+ 247.009118 146.8
[M+H-H2O]+ 191.043220 128.9
[M+HCOO]- 253.044161 155.7
[M+CH3COO]- 267.059811 184.3
[M+Na-2H]- 229.020626 140.9
[M]+ 208.04541142 136.5
[M]- 208.04650858 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

literature stripe

Patent stripe

patents stripe