CID 86026

4-acetyl-3,3,5,5-tetramethylcyclohexan-1-one

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)C1C(CC(=O)CC1(C)C)(C)C
InChI
InChI=1S/C12H20O2/c1-8(13)10-11(2,3)6-9(14)7-12(10,4)5/h10H,6-7H2,1-5H3
InChIKey
BFDXJNAUFLSGBZ-UHFFFAOYSA-N
Compound name
4-acetyl-3,3,5,5-tetramethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

196.14633 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 139.3
[M+Na]+ 219.135548 147.4
[M-H]- 195.139054 143.4
[M+NH4]+ 214.180153 163.4
[M+K]+ 235.109488 146.5
[M+H-H2O]+ 179.143590 136.4
[M+HCOO]- 241.144531 158.5
[M+CH3COO]- 255.160181 187.4
[M+Na-2H]- 217.120996 142.8
[M]+ 196.14578142 138.9
[M]- 196.14687858 138.9
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

patents stripe