CID 10375114

Ethyl 2-(trifluoromethyl)butanoate

Structural Information

Molecular Formula
C7H11F3O2
SMILES
CCC(C(=O)OCC)C(F)(F)F
InChI
InChI=1S/C7H11F3O2/c1-3-5(7(8,9)10)6(11)12-4-2/h5H,3-4H2,1-2H3
InChIKey
PZBFWLHXZOLQTQ-UHFFFAOYSA-N
Compound name
ethyl 2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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

No literature data available for this compound.

Patent stripe

patents stripe