CID 6569

2-butanone

Structural Information

Molecular Formula
C4H8O
SMILES
CCC(=O)C
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChIKey
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Compound name
butan-2-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

931
References

123989
Patents

72.05752 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 73.064796 110.8
[M+Na]+ 95.046738 119.0
[M-H]- 71.050244 111.7
[M+NH4]+ 90.091343 135.4
[M+K]+ 111.02068 119.8
[M+H-H2O]+ 55.054780 107.2
[M+HCOO]- 117.05572 134.8
[M+CH3COO]- 131.07137 163.1
[M+Na-2H]- 93.032186 118.0
[M]+ 72.056971 111.5
[M]- 72.058069 111.5
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

No patent data available for this compound.