CID 13183701

Methyl 3,3,3-trifluoro-2-methylpropanoate

Structural Information

Molecular Formula
C5H7F3O2
SMILES
CC(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C5H7F3O2/c1-3(4(9)10-2)5(6,7)8/h3H,1-2H3
InChIKey
QVCCKIYWFLMCCI-UHFFFAOYSA-N
Compound name
methyl 3,3,3-trifluoro-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

156.03981 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04709 125.9
[M+Na]+ 179.02903 134.1
[M-H]- 155.03253 122.8
[M+NH4]+ 174.07363 147.0
[M+K]+ 195.00297 134.6
[M+H-H2O]+ 139.03707 119.5
[M+HCOO]- 201.03801 144.1
[M+CH3COO]- 215.05366 176.2
[M+Na-2H]- 177.01448 130.1
[M]+ 156.03926 123.3
[M]- 156.04036 123.3
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