CID 5366074

Beta-damascenone

Structural Information

Molecular Formula
C13H18O
SMILES
C/C=C/C(=O)C1=C(C=CCC1(C)C)C
InChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
InChIKey
POIARNZEYGURDG-FNORWQNLSA-N
Compound name
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

134
References

16646
Patents

190.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 141.4
[M+Na]+ 213.124988 149.4
[M-H]- 189.128494 145.3
[M+NH4]+ 208.169593 163.7
[M+K]+ 229.098928 146.9
[M+H-H2O]+ 173.133030 136.9
[M+HCOO]- 235.133971 163.0
[M+CH3COO]- 249.149621 186.1
[M+Na-2H]- 211.110436 145.4
[M]+ 190.13522142 141.8
[M]- 190.13631858 141.8
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