CID 221417

3-phenylpropyl hexanoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCCC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
InChIKey
RSOGLEKUVSFLMO-UHFFFAOYSA-N
Compound name
3-phenylpropyl hexanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

87
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.7
[M+Na]+ 257.151208 162.6
[M-H]- 233.154714 160.2
[M+NH4]+ 252.195813 175.4
[M+K]+ 273.125148 160.1
[M+H-H2O]+ 217.159250 150.8
[M+HCOO]- 279.160191 179.9
[M+CH3COO]- 293.175841 192.8
[M+Na-2H]- 255.136656 161.4
[M]+ 234.16144142 161.3
[M]- 234.16253858 161.3
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