CID 6433447

Acetylacrolein

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

CC(=O)/C=C/C=O

InChI

InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3/b3-2+

InChIKey

GBLMMVFQENXAFZ-NSCUHMNNSA-N

Compound name

(E)-4-oxopent-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 39
Patents: 98.03678 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	99.044056	118.2
[M+Na]+	121.02600	128.8
[M+NH4]+	116.07060	125.7
[M+K]+	136.99994	123.7
[M-H]-	97.029504	116.9
[M+Na-2H]-	119.01145	122.0
[M]+	98.036231	119.0
[M]-	98.037329	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe