CID 71506921

Methyl 3-(2-(trifluoromethyl)phenyl)propanoate

Structural Information

Molecular Formula
C11H11F3O2
SMILES
COC(=O)CCC1=CC=CC=C1C(F)(F)F
InChI
InChI=1S/C11H11F3O2/c1-16-10(15)7-6-8-4-2-3-5-9(8)11(12,13)14/h2-5H,6-7H2,1H3
InChIKey
RITGBURSGQOSJZ-UHFFFAOYSA-N
Compound name
methyl 3-[2-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.07112 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07840 146.6
[M+Na]+ 255.06034 154.8
[M-H]- 231.06384 146.4
[M+NH4]+ 250.10494 164.7
[M+K]+ 271.03428 152.5
[M+H-H2O]+ 215.06838 138.4
[M+HCOO]- 277.06932 165.4
[M+CH3COO]- 291.08497 189.7
[M+Na-2H]- 253.04579 150.7
[M]+ 232.07057 144.9
[M]- 232.07167 144.9
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.