CID 13292929

P-bromobenzyl chloroformate

Structural Information

Molecular Formula

C₈H₆BrClO₂

SMILES

C1=CC(=CC=C1COC(=O)Cl)Br

InChI

InChI=1S/C8H6BrClO2/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2

InChIKey

GRSFXTWVHXJJQN-UHFFFAOYSA-N

Compound name

(4-bromophenyl)methyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 247.92397 Da
Monoisotopic Mass: 4.1
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]+	248.931246	139.4
[M+Na]+	270.913188	152.4
[M-H]-	246.916694	146.0
[M+NH4]+	265.957793	161.4
[M+K]+	286.887128	140.5
[M+H-H2O]+	230.921230	140.7
[M+HCOO]-	292.922171	157.1
[M+CH3COO]-	306.937821	186.9
[M+Na-2H]-	268.898636	147.0
[M]+	247.92342142	161.2
[M]-	247.92451858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe