CID 5352481

Beta-ionone epoxide

Structural Information

Molecular Formula
C13H20O2
SMILES
CC(=O)/C=C/C12C(CCCC1(O2)C)(C)C
InChI
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+
InChIKey
ZTJZJYUGOJYHCU-RMKNXTFCSA-N
Compound name
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

298
Patents

208.14633 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 149.0
[M+Na]+ 231.135548 158.2
[M-H]- 207.139054 155.1
[M+NH4]+ 226.180153 168.6
[M+K]+ 247.109488 158.9
[M+H-H2O]+ 191.143590 145.8
[M+HCOO]- 253.144531 165.4
[M+CH3COO]- 267.160181 190.4
[M+Na-2H]- 229.120996 156.4
[M]+ 208.14578142 153.2
[M]- 208.14687858 153.2
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