CID 53958042

1-cyclobutylbutan-1-one

Structural Information

Molecular Formula
C8H14O
SMILES
CCCC(=O)C1CCC1
InChI
InChI=1S/C8H14O/c1-2-4-8(9)7-5-3-6-7/h7H,2-6H2,1H3
InChIKey
JIZIPGBXEFEOCT-UHFFFAOYSA-N
Compound name
1-cyclobutylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

126.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 126.0
[M+Na]+ 149.093678 130.9
[M-H]- 125.097184 129.3
[M+NH4]+ 144.138283 141.7
[M+K]+ 165.067618 133.5
[M+H-H2O]+ 109.101720 116.3
[M+HCOO]- 171.102661 147.0
[M+CH3COO]- 185.118311 176.8
[M+Na-2H]- 147.079126 130.8
[M]+ 126.10391142 133.9
[M]- 126.10500858 133.9
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