CID 137544

3,5-dimethylcyclohexanone

Structural Information

Molecular Formula
C8H14O
SMILES
CC1CC(CC(=O)C1)C
InChI
InChI=1S/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3
InChIKey
MSANHHHQJYQEOK-UHFFFAOYSA-N
Compound name
3,5-dimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

561
Patents

126.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 125.2
[M+Na]+ 149.09368 132.1
[M-H]- 125.09718 128.7
[M+NH4]+ 144.13828 147.8
[M+K]+ 165.06762 131.3
[M+H-H2O]+ 109.10172 120.6
[M+HCOO]- 171.10266 146.2
[M+CH3COO]- 185.11831 172.8
[M+Na-2H]- 147.07913 129.8
[M]+ 126.10391 122.0
[M]- 126.10501 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