CID 54215

Ethyl 2-(3-(alpha,alpha,alpha-trifluoro-m-tolyl)propyl)oxirane-2-carboxylate

Structural Information

Molecular Formula
C15H17F3O3
SMILES
CCOC(=O)C1(CO1)CCCC2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C15H17F3O3/c1-2-20-13(19)14(10-21-14)8-4-6-11-5-3-7-12(9-11)15(16,17)18/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKey
SDIZRKMLTFYCJA-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

302.11298 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12026 161.6
[M+Na]+ 325.10220 170.4
[M-H]- 301.10570 165.8
[M+NH4]+ 320.14680 172.7
[M+K]+ 341.07614 168.9
[M+H-H2O]+ 285.11024 152.8
[M+HCOO]- 347.11118 178.5
[M+CH3COO]- 361.12683 204.1
[M+Na-2H]- 323.08765 166.6
[M]+ 302.11243 165.1
[M]- 302.11353 165.1
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