CID 14667943

4,4-dimethylcycloheptan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CCCC(=O)CC1)C
InChI
InChI=1S/C9H16O/c1-9(2)6-3-4-8(10)5-7-9/h3-7H2,1-2H3
InChIKey
BYMMLKKZWRAKQV-UHFFFAOYSA-N
Compound name
4,4-dimethylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

140.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 124.8
[M+Na]+ 163.10934 129.1
[M-H]- 139.11284 129.1
[M+NH4]+ 158.15394 146.7
[M+K]+ 179.08328 131.9
[M+H-H2O]+ 123.11738 121.0
[M+HCOO]- 185.11832 144.6
[M+CH3COO]- 199.13397 176.5
[M+Na-2H]- 161.09479 130.3
[M]+ 140.11957 118.7
[M]- 140.12067 118.7
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