CID 25239

2-phenylpropyl acetate

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(COC(=O)C)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKey
RVPTTWAAIKMYAH-UHFFFAOYSA-N
Compound name
2-phenylpropyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

118
Patents

178.09938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.1
[M+Na]+ 201.08860 145.5
[M-H]- 177.09210 142.5
[M+NH4]+ 196.13320 159.1
[M+K]+ 217.06254 144.5
[M+H-H2O]+ 161.09664 133.2
[M+HCOO]- 223.09758 161.7
[M+CH3COO]- 237.11323 181.6
[M+Na-2H]- 199.07405 143.8
[M]+ 178.09883 140.6
[M]- 178.09993 140.6
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