CID 5369175

Methyl 4-bromocrotonate

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/CBr

InChI

InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+

InChIKey

RWIKCBHOVNDESJ-NSCUHMNNSA-N

Compound name

methyl (E)-4-bromobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1478
Patents: 177.96294 Da
Monoisotopic Mass: 1.1
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]+	178.97022	129.0
[M+Na]+	200.95216	130.5
[M+NH4]+	195.99676	133.1
[M+K]+	216.92610	131.4
[M-H]-	176.95566	126.8
[M+Na-2H]-	198.93761	130.1
[M]+	177.96239	127.2
[M]-	177.96349	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe