CID 67232218

Ethyl 4-(trifluoromethyl)-1h-imidazole-2-carboxylate

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CCOC(=O)C1=NC=C(N1)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c1-2-14-6(13)5-11-3-4(12-5)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKey
DYFUPPRZDVQGQE-UHFFFAOYSA-N
Compound name
ethyl 5-(trifluoromethyl)-1H-imidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

208.04596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.053236 138.7
[M+Na]+ 231.035178 147.9
[M-H]- 207.038684 134.8
[M+NH4]+ 226.079783 156.1
[M+K]+ 247.009118 145.7
[M+H-H2O]+ 191.043220 129.9
[M+HCOO]- 253.044161 155.4
[M+CH3COO]- 267.059811 180.5
[M+Na-2H]- 229.020626 142.2
[M]+ 208.04541142 135.4
[M]- 208.04650858 135.4
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