CID 1549778

Geranylacetone

Structural Information

Molecular Formula
C13H22O
SMILES
CC(=CCC/C(=C/CCC(=O)C)/C)C
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
InChIKey
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
Compound name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

96
References

7704
Patents

194.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 150.1
[M+Na]+ 217.156288 154.9
[M-H]- 193.159794 149.6
[M+NH4]+ 212.200893 169.7
[M+K]+ 233.130228 152.9
[M+H-H2O]+ 177.164330 145.1
[M+HCOO]- 239.165271 169.6
[M+CH3COO]- 253.180921 188.8
[M+Na-2H]- 215.141736 149.9
[M]+ 194.16652142 151.3
[M]- 194.16761858 151.3
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