CID 157010025

Alpha-3-oxo-damascone

Structural Information

Molecular Formula
C13H18O2
SMILES
C/C=C/C(=O)[C@@H]1C(=CC(=O)CC1(C)C)C
InChI
InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1
InChIKey
CATMHDIEBOVJJJ-FYJFLYSWSA-N
Compound name
(4S)-4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

206.13068 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 143.3
[M+Na]+ 229.119898 151.4
[M-H]- 205.123404 147.2
[M+NH4]+ 224.164503 165.0
[M+K]+ 245.093838 149.2
[M+H-H2O]+ 189.127940 139.1
[M+HCOO]- 251.128881 163.8
[M+CH3COO]- 265.144531 188.8
[M+Na-2H]- 227.105346 145.8
[M]+ 206.13013142 143.5
[M]- 206.13122858 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.