CID 3018129

2-tert-butyl-4-methylcyclohexan-1-one

Structural Information

Molecular Formula
C11H20O
SMILES
CC1CCC(=O)C(C1)C(C)(C)C
InChI
InChI=1S/C11H20O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKey
JYQXSLRPPWZDEB-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

168.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.158686 138.4
[M+Na]+ 191.140628 144.6
[M-H]- 167.144134 141.8
[M+NH4]+ 186.185233 159.6
[M+K]+ 207.114568 143.4
[M+H-H2O]+ 151.148670 133.9
[M+HCOO]- 213.149611 156.9
[M+CH3COO]- 227.165261 181.6
[M+Na-2H]- 189.126076 142.1
[M]+ 168.15086142 135.8
[M]- 168.15195858 135.8
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