CID 76436

2-(trifluoromethyl)phenyl acetate

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CC(=O)OC1=CC=CC=C1C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3
InChIKey
GNFCRFCIPJLCLB-UHFFFAOYSA-N
Compound name
[2-(trifluoromethyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

204.03981 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 136.9
[M+Na]+ 227.029028 146.0
[M-H]- 203.032534 137.1
[M+NH4]+ 222.073633 156.2
[M+K]+ 243.002968 144.2
[M+H-H2O]+ 187.037070 129.2
[M+HCOO]- 249.038011 156.4
[M+CH3COO]- 263.053661 183.7
[M+Na-2H]- 225.014476 142.2
[M]+ 204.03926142 134.6
[M]- 204.04035858 134.6
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

No patent data available for this compound.