CID 523055

2,5-dimethylcyclohexan-1-one

Structural Information

Molecular Formula
C8H14O
SMILES
CC1CCC(C(=O)C1)C
InChI
InChI=1S/C8H14O/c1-6-3-4-7(2)8(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
LUGFNAYTNQMMMY-UHFFFAOYSA-N
Compound name
2,5-dimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

126.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 125.2
[M+Na]+ 149.093678 132.1
[M-H]- 125.097184 128.7
[M+NH4]+ 144.138283 147.8
[M+K]+ 165.067618 131.3
[M+H-H2O]+ 109.101720 120.6
[M+HCOO]- 171.102661 146.2
[M+CH3COO]- 185.118311 172.8
[M+Na-2H]- 147.079126 129.8
[M]+ 126.10391142 122.0
[M]- 126.10500858 122.0
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