CID 89257

2-acetyl-4-tert-butylcyclohexan-1-one

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)C1CC(CCC1=O)C(C)(C)C
InChI
InChI=1S/C12H20O2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h9-10H,5-7H2,1-4H3
InChIKey
JKKVIIBTROLMFL-UHFFFAOYSA-N
Compound name
2-acetyl-4-tert-butylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

196.14633 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 144.1
[M+Na]+ 219.135548 149.9
[M-H]- 195.139054 147.3
[M+NH4]+ 214.180153 163.9
[M+K]+ 235.109488 148.8
[M+H-H2O]+ 179.143590 139.5
[M+HCOO]- 241.144531 161.7
[M+CH3COO]- 255.160181 186.6
[M+Na-2H]- 217.120996 146.2
[M]+ 196.14578142 142.0
[M]- 196.14687858 142.0
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