CID 61020

3-methyl-2-butenal

Structural Information

Molecular Formula
C5H8O
SMILES
CC(=CC=O)C
InChI
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKey
SEPQTYODOKLVSB-UHFFFAOYSA-N
Compound name
3-methylbut-2-enal
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

33
References

4715
Patents

84.05752 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 115.7
[M+Na]+ 107.04674 126.9
[M+NH4]+ 102.09134 124.1
[M+K]+ 123.02068 121.3
[M-H]- 83.050244 115.3
[M+Na-2H]- 105.03219 120.2
[M]+ 84.056971 117.0
[M]- 84.058069 117.0
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