CID 53421798

Schembl4195109

Structural Information

Molecular Formula

C₆H₈Br₂O₂

SMILES

CC(=O)OC(C=CCBr)Br

InChI

InChI=1S/C6H8Br2O2/c1-5(9)10-6(8)3-2-4-7/h2-3,6H,4H2,1H3

InChIKey

ZPTZOBRTOWPGCN-UHFFFAOYSA-N

Compound name

1,4-dibromobut-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 269.8891 Da
Monoisotopic Mass: 2.1
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]+	270.896376	136.9
[M+Na]+	292.878318	147.2
[M-H]-	268.881824	141.0
[M+NH4]+	287.922923	156.8
[M+K]+	308.852258	132.0
[M+H-H2O]+	252.886360	144.8
[M+HCOO]-	314.887301	152.0
[M+CH3COO]-	328.902951	198.7
[M+Na-2H]-	290.863766	142.6
[M]+	269.88855142	171.3
[M]-	269.88964858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe