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
3
Annotation Hits

0
References

162
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 162.4
[M+Na]+ 271.16685 166.8
[M-H]- 247.17035 164.7
[M+NH4]+ 266.21145 179.5
[M+K]+ 287.14079 164.1
[M+H-H2O]+ 231.17489 155.2
[M+HCOO]- 293.17583 184.3
[M+CH3COO]- 307.19148 195.8
[M+Na-2H]- 269.15230 165.5
[M]+ 248.17708 166.3
[M]- 248.17818 166.3
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