CID 637920

3-penten-2-one

Structural Information

Molecular Formula
C5H8O
SMILES
C/C=C/C(=O)C
InChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
InChIKey
LABTWGUMFABVFG-ONEGZZNKSA-N
Compound name
(E)-pent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

19
References

5623
Patents

84.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 114.0
[M+Na]+ 107.04674 122.2
[M-H]- 83.050244 114.8
[M+NH4]+ 102.09134 138.1
[M+K]+ 123.02068 122.1
[M+H-H2O]+ 67.054780 110.3
[M+HCOO]- 129.05572 137.9
[M+CH3COO]- 143.07137 164.5
[M+Na-2H]- 105.03219 120.7
[M]+ 84.056971 114.3
[M]- 84.058069 114.3
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