CID 13143

3-methyl-3-buten-2-one

Structural Information

Molecular Formula
C5H8O
SMILES
CC(=C)C(=O)C
InChI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InChIKey
ZGHFDIIVVIFNPS-UHFFFAOYSA-N
Compound name
3-methylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

15444
Patents

84.05752 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 113.8
[M+Na]+ 107.04674 121.7
[M-H]- 83.050244 114.7
[M+NH4]+ 102.09134 137.8
[M+K]+ 123.02068 122.0
[M+H-H2O]+ 67.054780 110.2
[M+HCOO]- 129.05572 136.7
[M+CH3COO]- 143.07137 166.0
[M+Na-2H]- 105.03219 119.2
[M]+ 84.056971 113.5
[M]- 84.058069 113.5
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