CID 5773758

67810-57-5

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/CCBr

InChI

InChI=1S/C6H9BrO2/c1-9-6(8)4-2-3-5-7/h2,4H,3,5H2,1H3/b4-2+

InChIKey

ICTLWQNQOIULKS-DUXPYHPUSA-N

Compound name

methyl (E)-5-bromopent-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 191.97859 Da
Monoisotopic Mass: 1.6
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]+	192.985866	132.6
[M+Na]+	214.967808	143.8
[M-H]-	190.971314	135.8
[M+NH4]+	210.012413	155.8
[M+K]+	230.941748	133.9
[M+H-H2O]+	174.975850	133.4
[M+HCOO]-	236.976791	153.8
[M+CH3COO]-	250.992441	179.6
[M+Na-2H]-	212.953256	139.6
[M]+	191.97804142	152.8
[M]-	191.97913858	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe