CID 112049

Citronellyl benzoate

Structural Information

Molecular Formula
C17H24O2
SMILES
CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3
InChIKey
UDPCCAUIDDVTEL-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

136
Patents

260.17764 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18492 166.1
[M+Na]+ 283.16686 170.0
[M-H]- 259.17036 168.5
[M+NH4]+ 278.21146 182.6
[M+K]+ 299.14080 167.4
[M+H-H2O]+ 243.17490 159.1
[M+HCOO]- 305.17584 185.9
[M+CH3COO]- 319.19149 198.9
[M+Na-2H]- 281.15231 166.2
[M]+ 260.17709 168.3
[M]- 260.17819 168.3
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