CID 1482751

79432-87-4

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

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

InChI

InChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+

InChIKey

GPBINNSHRSTZQE-AATRIKPKSA-N

Compound name

methyl (E)-3-(3-bromophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 239.97859 Da
Monoisotopic Mass: 2.9
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]+	240.985866	142.7
[M+Na]+	262.967808	154.1
[M-H]-	238.971314	149.1
[M+NH4]+	258.012413	164.1
[M+K]+	278.941748	143.3
[M+H-H2O]+	222.975850	142.9
[M+HCOO]-	284.976791	164.3
[M+CH3COO]-	298.992441	187.5
[M+Na-2H]-	260.953256	149.5
[M]+	239.97804142	162.5
[M]-	239.97913858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe