CID 3018155

2,6-bis(1-methylpropyl)cyclohexan-1-one

Structural Information

Molecular Formula
C14H26O
SMILES
CCC(C)C1CCCC(C1=O)C(C)CC
InChI
InChI=1S/C14H26O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h10-13H,5-9H2,1-4H3
InChIKey
DAHPLMKJYAYVAZ-UHFFFAOYSA-N
Compound name
2,6-di(butan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

210.19836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.20564 152.9
[M+Na]+ 233.18758 156.8
[M-H]- 209.19108 155.4
[M+NH4]+ 228.23218 172.0
[M+K]+ 249.16152 155.2
[M+H-H2O]+ 193.19562 147.3
[M+HCOO]- 255.19656 169.8
[M+CH3COO]- 269.21221 192.8
[M+Na-2H]- 231.17303 151.7
[M]+ 210.19781 150.6
[M]- 210.19891 150.6
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