CID 23643679

608128-34-3

Structural Information

Molecular Formula

C₁₁H₉BrO₃

SMILES

COC(=O)C(=O)/C=C/C1=CC=C(C=C1)Br

InChI

InChI=1S/C11H9BrO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/b7-4+

InChIKey

OEKODHJXUIKZME-QPJJXVBHSA-N

Compound name

methyl (E)-4-(4-bromophenyl)-2-oxobut-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 267.9735 Da
Monoisotopic Mass: 2.8
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]+	268.98078	146.8
[M+Na]+	290.96272	149.4
[M+NH4]+	286.00732	150.3
[M+K]+	306.93666	150.1
[M-H]-	266.96622	146.1
[M+Na-2H]-	288.94817	149.4
[M]+	267.97295	145.6
[M]-	267.97405	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe