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

150
Patents

170.05547 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06275 129.9
[M+Na]+ 193.04469 138.4
[M-H]- 169.04819 126.9
[M+NH4]+ 188.08929 150.6
[M+K]+ 209.01863 138.6
[M+H-H2O]+ 153.05273 124.0
[M+HCOO]- 215.05367 147.2
[M+CH3COO]- 229.06932 178.8
[M+Na-2H]- 191.03014 135.7
[M]+ 170.05492 127.8
[M]- 170.05602 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