CID 11344809

3-hydroxy-alpha-ionone

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CC(CC(C1/C=C/C(=O)C)(C)C)O
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+
InChIKey
FDSNVAKZRJLMJN-AATRIKPKSA-N
Compound name
(E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

208.14633 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 146.3
[M+Na]+ 231.13555 153.8
[M-H]- 207.13905 148.8
[M+NH4]+ 226.18015 167.3
[M+K]+ 247.10949 151.1
[M+H-H2O]+ 191.14359 142.3
[M+HCOO]- 253.14453 165.1
[M+CH3COO]- 267.16018 187.0
[M+Na-2H]- 229.12100 148.2
[M]+ 208.14578 145.3
[M]- 208.14688 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

No literature data available for this compound.

Patent stripe

patents stripe