CID 641210

51263-40-2

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H9BrO2/c1-4(2)5(7)6(8)9-3/h1-3H3

InChIKey

GRFXWQHNWFFNKW-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 191.97859 Da
Monoisotopic Mass: 2.5
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]+	192.98587	133.3
[M+Na]+	214.96781	144.0
[M-H]-	190.97131	136.7
[M+NH4]+	210.01241	156.4
[M+K]+	230.94175	134.9
[M+H-H2O]+	174.97585	134.2
[M+HCOO]-	236.97679	152.6
[M+CH3COO]-	250.99244	181.2
[M+Na-2H]-	212.95326	137.9
[M]+	191.97804	152.3
[M]-	191.97914	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe