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

122
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 126.2
[M+Na]+ 163.109338 135.5
[M-H]- 139.112844 130.6
[M+NH4]+ 158.153943 154.2
[M+K]+ 179.083278 134.5
[M+H-H2O]+ 123.117380 123.7
[M+HCOO]- 185.118321 149.1
[M+CH3COO]- 199.133971 175.0
[M+Na-2H]- 161.094786 131.7
[M]+ 140.11957142 126.1
[M]- 140.12066858 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