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

literature stripe

Patent stripe

patents stripe