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

6
Patents

260.17764 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.184916 165.9
[M+Na]+ 283.166858 169.7
[M-H]- 259.170364 168.2
[M+NH4]+ 278.211463 182.3
[M+K]+ 299.140798 167.1
[M+H-H2O]+ 243.174900 158.9
[M+HCOO]- 305.175841 185.6
[M+CH3COO]- 319.191491 199.6
[M+Na-2H]- 281.152306 166.0
[M]+ 260.17709142 168.2
[M]- 260.17818858 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