CID 57944093

Methyl 2-bromo-3-(bromomethyl)benzoate

Structural Information

Molecular Formula

C₉H₈Br₂O₂

SMILES

COC(=O)C1=CC=CC(=C1Br)CBr

InChI

InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4H,5H2,1H3

InChIKey

LSMBKCOPARGGCS-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 305.8891 Da
Monoisotopic Mass: 3.0
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]+	306.89638	147.4
[M+Na]+	328.87832	142.7
[M+NH4]+	323.92292	149.3
[M+K]+	344.85226	149.2
[M-H]-	304.88182	148.0
[M+Na-2H]-	326.86377	149.0
[M]+	305.88855	145.8
[M]-	305.88965	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe