CID 130118927

Methyl 3-bromo-5-ethynylbenzoate

Structural Information

Molecular Formula

C₁₀H₇BrO₂

SMILES

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

InChI

InChI=1S/C10H7BrO2/c1-3-7-4-8(10(12)13-2)6-9(11)5-7/h1,4-6H,2H3

InChIKey

PLEFRXUXCLZJGC-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-ethynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 237.96294 Da
Monoisotopic Mass: 2.7
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	139.6
[M+Na]+	260.95216	154.1
[M-H]-	236.95566	143.6
[M+NH4]+	255.99676	158.9
[M+K]+	276.92610	142.3
[M+H-H2O]+	220.96020	133.9
[M+HCOO]-	282.96114	157.8
[M+CH3COO]-	296.97679	195.8
[M+Na-2H]-	258.93761	145.0
[M]+	237.96239	152.7
[M]-	237.96349	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe