CID 10825022

Methyl 2-(3-bromopropyl)benzoate

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

COC(=O)C1=CC=CC=C1CCCBr

InChI

InChI=1S/C11H13BrO2/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7H,4,6,8H2,1H3

InChIKey

TWOSSTVSFCNWQG-UHFFFAOYSA-N

Compound name

methyl 2-(3-bromopropyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 256.0099 Da
Monoisotopic Mass: 3.8
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]+	257.01718	147.5
[M+Na]+	278.99912	150.7
[M+NH4]+	274.04372	152.1
[M+K]+	294.97306	150.2
[M-H]-	255.00262	147.8
[M+Na-2H]-	276.98457	150.8
[M]+	256.00935	146.8
[M]-	256.01045	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe