CID 112051

10486-12-1

Structural Information

Molecular Formula
C17H24O2
SMILES
CC(CCCC(=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/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3
InChIKey
WAMANGVSGOBEEJ-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-7-enyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

260.17764 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18492 165.9
[M+Na]+ 283.16686 169.7
[M-H]- 259.17036 168.2
[M+NH4]+ 278.21146 182.3
[M+K]+ 299.14080 167.1
[M+H-H2O]+ 243.17490 158.9
[M+HCOO]- 305.17584 185.6
[M+CH3COO]- 319.19149 199.6
[M+Na-2H]- 281.15231 166.0
[M]+ 260.17709 168.2
[M]- 260.17819 168.2
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