CID 11264314

8-oxo-3,7-dimethyl-6e-octenyl acetate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(CC/C=C(\C)/C=O)CCOC(=O)C
InChI
InChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+
InChIKey
HEUSWAZSUJSVCG-IZZDOVSWSA-N
Compound name
[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

212.14125 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 151.7
[M+Na]+ 235.13047 156.9
[M-H]- 211.13397 151.3
[M+NH4]+ 230.17507 170.5
[M+K]+ 251.10441 156.1
[M+H-H2O]+ 195.13851 146.4
[M+HCOO]- 257.13945 172.0
[M+CH3COO]- 271.15510 189.7
[M+Na-2H]- 233.11592 152.0
[M]+ 212.14070 155.5
[M]- 212.14180 155.5
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