CID 71397606

61266-35-1

Structural Information

Molecular Formula

C₁₁H₉BrO₂

SMILES

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

InChI

InChI=1S/C11H9BrO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8H2,1H3

InChIKey

QATQZSUUYWJNPO-UHFFFAOYSA-N

Compound name

methyl 4-(3-bromoprop-1-ynyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.97859 Da
Monoisotopic Mass: 3.3
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]+	252.98587	145.3
[M+Na]+	274.96781	149.3
[M+NH4]+	270.01241	147.0
[M+K]+	290.94175	145.9
[M-H]-	250.97131	138.8
[M+Na-2H]-	272.95326	146.3
[M]+	251.97804	142.2
[M]-	251.97914	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.