CID 10176665

4-hydroxy-beta-ionone

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=C(C(CCC1O)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3/b6-5+
InChIKey
LICNQDPDQQOXCU-AATRIKPKSA-N
Compound name
(E)-4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

208.14633 Da
Monoisotopic Mass

1.4
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

patents stripe