CID 16418

4-pentenal

Structural Information

Molecular Formula
C5H8O
SMILES
C=CCCC=O
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChIKey
QUMSUJWRUHPEEJ-UHFFFAOYSA-N
Compound name
pent-4-enal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

14
References

2809
Patents

84.05752 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 113.5
[M+Na]+ 107.04674 121.8
[M-H]- 83.050244 114.2
[M+NH4]+ 102.09134 137.6
[M+K]+ 123.02068 121.3
[M+H-H2O]+ 67.054780 109.7
[M+HCOO]- 129.05572 138.4
[M+CH3COO]- 143.07137 164.4
[M+Na-2H]- 105.03219 121.5
[M]+ 84.056971 114.6
[M]- 84.058069 114.6
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