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
4
Annotation Hits

19
References

444
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 148.5
[M+Na]+ 247.13047 156.3
[M-H]- 223.13397 149.8
[M+NH4]+ 242.17507 170.0
[M+K]+ 263.10441 153.7
[M+H-H2O]+ 207.13851 145.6
[M+HCOO]- 269.13945 165.9
[M+CH3COO]- 283.15510 186.4
[M+Na-2H]- 245.11592 151.4
[M]+ 224.14070 147.5
[M]- 224.14180 147.5
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

No patent data available for this compound.