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

100
Patents

222.1256 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 145.3
[M+Na]+ 245.114818 153.9
[M-H]- 221.118324 148.2
[M+NH4]+ 240.159423 167.7
[M+K]+ 261.088758 151.6
[M+H-H2O]+ 205.122860 142.4
[M+HCOO]- 267.123801 164.5
[M+CH3COO]- 281.139451 188.0
[M+Na-2H]- 243.100266 148.9
[M]+ 222.12505142 145.6
[M]- 222.12614858 145.6
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