CID 538944

7,8-epoxy-.alpha.-ionone

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CCCC(C1C2C(O2)C(=O)C)(C)C
InChI
InChI=1S/C13H20O2/c1-8-6-5-7-13(3,4)10(8)12-11(15-12)9(2)14/h6,10-12H,5,7H2,1-4H3
InChIKey
SVKGURRUPLWTIE-UHFFFAOYSA-N
Compound name
1-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

208.14633 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 145.5
[M+Na]+ 231.135548 154.6
[M-H]- 207.139054 154.1
[M+NH4]+ 226.180153 160.9
[M+K]+ 247.109488 154.3
[M+H-H2O]+ 191.143590 140.2
[M+HCOO]- 253.144531 164.5
[M+CH3COO]- 267.160181 192.6
[M+Na-2H]- 229.120996 149.3
[M]+ 208.14578142 149.1
[M]- 208.14687858 149.1
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