CID 5280654

4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C13H20O3
SMILES
CC1=CC(=O)CC(C1(/C=C/C(C)O)O)(C)C
InChI
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+
InChIKey
KPQMCAKZRXOZLB-AATRIKPKSA-N
Compound name
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

179
Patents

224.14125 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 151.4
[M+Na]+ 247.13047 161.4
[M+NH4]+ 242.17507 160.7
[M+K]+ 263.10441 153.0
[M-H]- 223.13397 151.2
[M+Na-2H]- 245.11592 156.9
[M]+ 224.14070 152.8
[M]- 224.14180 152.8
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