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

113
Patents

140.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 124.8
[M+Na]+ 163.109338 129.1
[M-H]- 139.112844 129.1
[M+NH4]+ 158.153943 146.7
[M+K]+ 179.083278 131.9
[M+H-H2O]+ 123.117380 121.0
[M+HCOO]- 185.118321 144.6
[M+CH3COO]- 199.133971 176.5
[M+Na-2H]- 161.094786 130.3
[M]+ 140.11957142 118.7
[M]- 140.12066858 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