CID 7643

Methyl 3-phenylpropionate

Structural Information

Molecular Formula
C10H12O2
SMILES
COC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
RPUSRLKKXPQSGP-UHFFFAOYSA-N
Compound name
methyl 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

6
References

5021
Patents

164.08372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 134.2
[M+Na]+ 187.07294 141.3
[M-H]- 163.07644 137.7
[M+NH4]+ 182.11754 154.8
[M+K]+ 203.04688 140.1
[M+H-H2O]+ 147.08098 128.4
[M+HCOO]- 209.08192 158.2
[M+CH3COO]- 223.09757 177.7
[M+Na-2H]- 185.05839 140.7
[M]+ 164.08317 136.0
[M]- 164.08427 136.0
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.