CID 80960

Benzyl nonanoate

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChIKey
KVIQEJMWUXBBQJ-UHFFFAOYSA-N
Compound name
benzyl nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

148
Patents

248.17763 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 161.8
[M+Na]+ 271.16685 173.2
[M+NH4]+ 266.21145 169.4
[M+K]+ 287.14079 165.1
[M-H]- 247.17035 163.5
[M+Na-2H]- 269.15230 167.4
[M]+ 248.17708 163.8
[M]- 248.17818 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe