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
5
Annotation Hits

6
References

5148
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

literature stripe

Patent stripe

patents stripe