CID 5363928

2-hydroxy-.beta.-ionone

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=C(C(C(CC1)O)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3/b7-6+
InChIKey
LXYKLYXWNYMBKQ-VOTSOKGWSA-N
Compound name
(E)-4-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 146.3
[M+Na]+ 231.135548 153.8
[M-H]- 207.139054 148.8
[M+NH4]+ 226.180153 167.3
[M+K]+ 247.109488 151.1
[M+H-H2O]+ 191.143590 142.3
[M+HCOO]- 253.144531 165.1
[M+CH3COO]- 267.160181 187.0
[M+Na-2H]- 229.120996 148.2
[M]+ 208.14578142 145.3
[M]- 208.14687858 145.3
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

No patent data available for this compound.