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

80
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 126.4
[M+Na]+ 163.10934 135.7
[M+NH4]+ 158.15394 136.1
[M+K]+ 179.08328 129.7
[M-H]- 139.11284 128.3
[M+Na-2H]- 161.09479 133.4
[M]+ 140.11957 128.4
[M]- 140.12067 128.4
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