CID 82511

Benzyl octanoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKey
MWQWCHLIPMDVLS-UHFFFAOYSA-N
Compound name
benzyl octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

270
Patents

234.16199 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 157.7
[M+Na]+ 257.15121 162.6
[M-H]- 233.15471 160.2
[M+NH4]+ 252.19581 175.4
[M+K]+ 273.12515 160.1
[M+H-H2O]+ 217.15925 150.8
[M+HCOO]- 279.16019 179.9
[M+CH3COO]- 293.17584 192.8
[M+Na-2H]- 255.13666 161.4
[M]+ 234.16144 161.3
[M]- 234.16254 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