CID 10057514

3-butylcyclobutan-1-one

Structural Information

Molecular Formula
C8H14O
SMILES
CCCCC1CC(=O)C1
InChI
InChI=1S/C8H14O/c1-2-3-4-7-5-8(9)6-7/h7H,2-6H2,1H3
InChIKey
JLYCAJAUKUFPEB-UHFFFAOYSA-N
Compound name
3-butylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

126.10446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 123.8
[M+Na]+ 149.093678 129.9
[M-H]- 125.097184 127.4
[M+NH4]+ 144.138283 139.9
[M+K]+ 165.067618 132.1
[M+H-H2O]+ 109.101720 114.5
[M+HCOO]- 171.102661 145.8
[M+CH3COO]- 185.118311 177.1
[M+Na-2H]- 147.079126 129.3
[M]+ 126.10391142 132.8
[M]- 126.10500858 132.8
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