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

3630
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 138.9
[M+Na]+ 201.088598 145.6
[M-H]- 177.092104 142.3
[M+NH4]+ 196.133203 159.0
[M+K]+ 217.062538 144.1
[M+H-H2O]+ 161.096640 132.9
[M+HCOO]- 223.097581 162.6
[M+CH3COO]- 237.113231 180.7
[M+Na-2H]- 199.074046 144.9
[M]+ 178.09883142 141.1
[M]- 178.09992858 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