CID 28536

Dtxsid501315679

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CCC(C=CC=O)O

InChI

InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3

InChIKey

JYTUBIHWMKQZRB-UHFFFAOYSA-N

Compound name

4-hydroxyhex-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 112
References: 369
Patents: 114.06808 Da
Monoisotopic Mass: 0.2
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]+	115.075356	123.0
[M+Na]+	137.057298	130.3
[M-H]-	113.060804	122.1
[M+NH4]+	132.101903	145.1
[M+K]+	153.031238	129.4
[M+H-H2O]+	97.065340	119.0
[M+HCOO]-	159.066281	145.2
[M+CH3COO]-	173.081931	166.7
[M+Na-2H]-	135.042746	128.4
[M]+	114.06753142	123.2
[M]-	114.06862858	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe