CID 12648913

2,2-dimethylcycloheptan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CCCCCC1=O)C
InChI
InChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8(9)10/h3-7H2,1-2H3
InChIKey
UJALODPLYNRSNS-UHFFFAOYSA-N
Compound name
2,2-dimethylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

140.12012 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe