CID 30247

Lavandulyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=CCC(COC(=O)C)C(=C)C)C
InChI
InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3
InChIKey
HYNGAVZPWWXQIU-UHFFFAOYSA-N
Compound name
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

959
Patents

196.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 148.3
[M+Na]+ 219.13555 153.4
[M-H]- 195.13905 148.1
[M+NH4]+ 214.18015 167.8
[M+K]+ 235.10949 152.6
[M+H-H2O]+ 179.14359 143.4
[M+HCOO]- 241.14453 167.4
[M+CH3COO]- 255.16018 188.6
[M+Na-2H]- 217.12100 147.4
[M]+ 196.14578 150.0
[M]- 196.14688 150.0
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