CID 11805934

2-bromopropenal diethyl acetal

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCOC(C(=C)Br)OCC

InChI

InChI=1S/C7H13BrO2/c1-4-9-7(6(3)8)10-5-2/h7H,3-5H2,1-2H3

InChIKey

VQLKZHRHQPEXFT-UHFFFAOYSA-N

Compound name

2-bromo-3,3-diethoxyprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 208.00989 Da
Monoisotopic Mass: 1.9
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]+	209.01717	139.4
[M+Na]+	230.99911	149.5
[M-H]-	207.00261	142.4
[M+NH4]+	226.04371	161.8
[M+K]+	246.97305	140.3
[M+H-H2O]+	191.00715	139.9
[M+HCOO]-	253.00809	159.1
[M+CH3COO]-	267.02374	185.3
[M+Na-2H]-	228.98456	144.6
[M]+	208.00934	160.1
[M]-	208.01044	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe