CID 2737205

Ethyl 2-methyl-4,4,4-trifluorobutyrate

Structural Information

Molecular Formula
C7H11F3O2
SMILES
CCOC(=O)C(C)CC(F)(F)F
InChI
InChI=1S/C7H11F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h5H,3-4H2,1-2H3
InChIKey
ANNZGOFOWCNVBU-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

184.07112 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07840 135.6
[M+Na]+ 207.06034 142.9
[M-H]- 183.06384 132.1
[M+NH4]+ 202.10494 155.5
[M+K]+ 223.03428 142.9
[M+H-H2O]+ 167.06838 128.8
[M+HCOO]- 229.06932 153.1
[M+CH3COO]- 243.08497 182.2
[M+Na-2H]- 205.04579 138.6
[M]+ 184.07057 133.7
[M]- 184.07167 133.7
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