CID 544595

3,3,4,4-tetramethylcyclopentan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CC(=O)CC1(C)C)C
InChI
InChI=1S/C9H16O/c1-8(2)5-7(10)6-9(8,3)4/h5-6H2,1-4H3
InChIKey
DEMDAOTZMLQKIF-UHFFFAOYSA-N
Compound name
3,3,4,4-tetramethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
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 126.2
[M+Na]+ 163.10934 135.5
[M-H]- 139.11284 130.6
[M+NH4]+ 158.15394 154.2
[M+K]+ 179.08328 134.5
[M+H-H2O]+ 123.11738 123.7
[M+HCOO]- 185.11832 149.1
[M+CH3COO]- 199.13397 175.0
[M+Na-2H]- 161.09479 131.7
[M]+ 140.11957 126.1
[M]- 140.12067 126.1
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