CID 31353

Linalyl benzoate

Structural Information

Molecular Formula
C17H22O2
SMILES
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
InChI
InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
InChIKey
BTJXBZZBBNNTOV-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

6496
Patents

258.162 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 163.2
[M+Na]+ 281.15122 168.3
[M-H]- 257.15472 166.0
[M+NH4]+ 276.19582 180.1
[M+K]+ 297.12516 165.0
[M+H-H2O]+ 241.15926 157.0
[M+HCOO]- 303.16020 182.7
[M+CH3COO]- 317.17585 197.5
[M+Na-2H]- 279.13667 165.6
[M]+ 258.16145 165.1
[M]- 258.16255 165.1
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