CID 31226

3-phenylpropyl acetate

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N
Compound name
3-phenylpropyl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

3682
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.9
[M+Na]+ 201.08860 145.6
[M-H]- 177.09210 142.3
[M+NH4]+ 196.13320 159.0
[M+K]+ 217.06254 144.1
[M+H-H2O]+ 161.09664 132.9
[M+HCOO]- 223.09758 162.6
[M+CH3COO]- 237.11323 180.7
[M+Na-2H]- 199.07405 144.9
[M]+ 178.09883 141.1
[M]- 178.09993 141.1
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