CID 10966594

Methyl 4-(2-bromoethynyl)benzoate

Structural Information

Molecular Formula

C₁₀H₇BrO₂

SMILES

COC(=O)C1=CC=C(C=C1)C#CBr

InChI

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

InChIKey

LVAXOQWVIMIKSJ-UHFFFAOYSA-N

Compound name

methyl 4-(2-bromoethynyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 237.96294 Da
Monoisotopic Mass: 3.6
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	140.9
[M+Na]+	260.95216	154.7
[M-H]-	236.95566	144.6
[M+NH4]+	255.99676	160.0
[M+K]+	276.92610	142.9
[M+H-H2O]+	220.96020	135.1
[M+HCOO]-	282.96114	159.2
[M+CH3COO]-	296.97679	194.3
[M+Na-2H]-	258.93761	146.8
[M]+	237.96239	153.7
[M]-	237.96349	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe