CID 114442

2,4-di-tert-butylcyclohexanone

Structural Information

Molecular Formula
C14H26O
SMILES
CC(C)(C)C1CCC(=O)C(C1)C(C)(C)C
InChI
InChI=1S/C14H26O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKey
NYOHMJCUHOBGBN-UHFFFAOYSA-N
Compound name
2,4-ditert-butylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

227
Patents

210.19836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.205636 150.7
[M+Na]+ 233.187578 156.2
[M-H]- 209.191084 153.9
[M+NH4]+ 228.232183 170.4
[M+K]+ 249.161518 154.8
[M+H-H2O]+ 193.195620 146.4
[M+HCOO]- 255.196561 166.7
[M+CH3COO]- 269.212211 190.5
[M+Na-2H]- 231.173026 153.9
[M]+ 210.19781142 148.7
[M]- 210.19890858 148.7
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