CID 10681439

Methyl 3-(3-bromophenyl)prop-2-ynoate

Structural Information

Molecular Formula

C₁₀H₇BrO₂

SMILES

COC(=O)C#CC1=CC(=CC=C1)Br

InChI

InChI=1S/C10H7BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3

InChIKey

QAVFWERMIWOLBM-UHFFFAOYSA-N

Compound name

methyl 3-(3-bromophenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 237.96294 Da
Monoisotopic Mass: 3.1
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]+	238.97022	141.2
[M+Na]+	260.95216	155.1
[M-H]-	236.95566	145.0
[M+NH4]+	255.99676	160.4
[M+K]+	276.92610	143.2
[M+H-H2O]+	220.96020	135.4
[M+HCOO]-	282.96114	159.5
[M+CH3COO]-	296.97679	193.7
[M+Na-2H]-	258.93761	147.0
[M]+	237.96239	153.9
[M]-	237.96349	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe