CID 12544790

1-cyclobutylpropan-2-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(=O)CC1CCC1
InChI
InChI=1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3
InChIKey
DSZACMSTKNWDET-UHFFFAOYSA-N
Compound name
1-cyclobutylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 121.3
[M+Na]+ 135.078028 126.6
[M-H]- 111.081534 124.7
[M+NH4]+ 130.122633 137.5
[M+K]+ 151.051968 129.4
[M+H-H2O]+ 95.086070 111.7
[M+HCOO]- 157.087011 142.6
[M+CH3COO]- 171.102661 173.8
[M+Na-2H]- 133.063476 126.6
[M]+ 112.08826142 128.8
[M]- 112.08935858 128.8
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