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
9
Annotation Hits

931
References

78557
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 111.7
[M+Na]+ 95.046738 123.0
[M+NH4]+ 90.091343 120.6
[M+K]+ 111.02068 117.8
[M-H]- 71.050244 111.6
[M+Na-2H]- 93.032186 116.6
[M]+ 72.056971 113.1
[M]- 72.058069 113.1
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