CID 80145

Acrolein dimethyl acetal

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

COC(C=C)OC

InChI

InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3

InChIKey

OBWGMYALGNDUNM-UHFFFAOYSA-N

Compound name

3,3-dimethoxyprop-1-ene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1350
Patents: 102.06808 Da
Monoisotopic Mass: 0.7
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]+	103.07536	118.7
[M+Na]+	125.05730	126.4
[M-H]-	101.06080	119.3
[M+NH4]+	120.10190	142.0
[M+K]+	141.03124	127.4
[M+H-H2O]+	85.065340	114.6
[M+HCOO]-	147.06628	142.6
[M+CH3COO]-	161.08193	168.1
[M+Na-2H]-	123.04275	125.2
[M]+	102.06753	121.2
[M]-	102.06863	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe