CID 58316337

Methyl 4-bromo-2-(prop-2-yn-1-yloxy)benzoate

Structural Information

Molecular Formula

C₁₁H₉BrO₃

SMILES

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

InChI

InChI=1S/C11H9BrO3/c1-3-6-15-10-7-8(12)4-5-9(10)11(13)14-2/h1,4-5,7H,6H2,2H3

InChIKey

DAJGSSWETBNTOP-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-prop-2-ynoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 267.9735 Da
Monoisotopic Mass: 2.6
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]+	268.98078	146.8
[M+Na]+	290.96272	150.6
[M+NH4]+	286.00732	148.0
[M+K]+	306.93666	147.9
[M-H]-	266.96622	139.9
[M+Na-2H]-	288.94817	147.3
[M]+	267.97295	143.6
[M]-	267.97405	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe