CID 4348174

2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

Structural Information

Molecular Formula
C13H20O3
SMILES
CC(C)CC(=C1C(=O)CC(CC1=O)(C)C)O
InChI
InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3
InChIKey
RIEWTRDZPSOAHC-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

224.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 149.2
[M+Na]+ 247.13047 155.6
[M-H]- 223.13397 151.3
[M+NH4]+ 242.17507 169.2
[M+K]+ 263.10441 153.6
[M+H-H2O]+ 207.13851 145.4
[M+HCOO]- 269.13945 165.9
[M+CH3COO]- 283.15510 189.6
[M+Na-2H]- 245.11592 149.1
[M]+ 224.14070 146.9
[M]- 224.14180 146.9
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.