CID 688492

Dehydrovomifoliol

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C
InChI
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
InChIKey
JJRYPZMXNLLZFH-URWSZGRFSA-N
Compound name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

216
Patents

222.1256 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.3
[M+Na]+ 245.11482 160.8
[M+NH4]+ 240.15942 159.6
[M+K]+ 261.08876 152.0
[M-H]- 221.11832 150.3
[M+Na-2H]- 243.10027 156.3
[M]+ 222.12505 151.9
[M]- 222.12615 151.9
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