CID 53485768

Methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

Structural Information

Molecular Formula
C6H9F3O2
SMILES
CC(C)(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C6H9F3O2/c1-5(2,4(10)11-3)6(7,8)9/h1-3H3
InChIKey
ZVXAFVCHEIPHDR-UHFFFAOYSA-N
Compound name
methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

170.05547 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.062746 129.9
[M+Na]+ 193.044688 138.4
[M-H]- 169.048194 126.9
[M+NH4]+ 188.089293 150.6
[M+K]+ 209.018628 138.6
[M+H-H2O]+ 153.052730 124.0
[M+HCOO]- 215.053671 147.2
[M+CH3COO]- 229.069321 178.8
[M+Na-2H]- 191.030136 135.7
[M]+ 170.05492142 127.8
[M]- 170.05601858 127.8
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