CID 122163634

25216-76-6

Structural Information

Molecular Formula

C₉H₉BrClNO₂

SMILES

C1=CC(=CC(=C1)Br)NC(=O)OCCCl

InChI

InChI=1S/C9H9BrClNO2/c10-7-2-1-3-8(6-7)12-9(13)14-5-4-11/h1-3,6H,4-5H2,(H,12,13)

InChIKey

IIKCRHUVYQTOJD-UHFFFAOYSA-N

Compound name

2-chloroethyl N-(3-bromophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 276.95053 Da
Monoisotopic Mass: 3.4
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]+	277.95781	148.7
[M+Na]+	299.93975	160.2
[M-H]-	275.94325	154.8
[M+NH4]+	294.98435	169.1
[M+K]+	315.91369	147.7
[M+H-H2O]+	259.94779	148.8
[M+HCOO]-	321.94873	166.9
[M+CH3COO]-	335.96438	193.5
[M+Na-2H]-	297.92520	155.7
[M]+	276.94998	169.8
[M]-	276.95108	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe