CID 83797

4-penten-2-one

Structural Information

Molecular Formula
C5H8O
SMILES
CC(=O)CC=C
InChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3
InChIKey
PNJWIWWMYCMZRO-UHFFFAOYSA-N
Compound name
pent-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

52977
Patents

84.05752 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 113.8
[M+Na]+ 107.046738 121.9
[M-H]- 83.050244 114.6
[M+NH4]+ 102.091343 137.9
[M+K]+ 123.020678 121.8
[M+H-H2O]+ 67.054780 110.1
[M+HCOO]- 129.055721 137.7
[M+CH3COO]- 143.071371 165.2
[M+Na-2H]- 105.032186 120.5
[M]+ 84.05697142 114.2
[M]- 84.05806858 114.2
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