CID 12993

Pent-2-enal

Structural Information

Molecular Formula

SMILES

CCC=CC=O

InChI

InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3

InChIKey

DTCCTIQRPGSLPT-UHFFFAOYSA-N

Compound name

pent-2-enal

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 56
References: 5536
Patents: 84.05752 Da
Monoisotopic Mass: 1.0
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]+	85.064796	113.7
[M+Na]+	107.046738	122.1
[M-H]-	83.050244	114.4
[M+NH4]+	102.091343	137.9
[M+K]+	123.020678	121.6
[M+H-H2O]+	67.054780	110.0
[M+HCOO]-	129.055721	138.6
[M+CH3COO]-	143.071371	163.7
[M+Na-2H]-	105.032186	121.7
[M]+	84.05697142	114.7
[M]-	84.05806858	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe