CID 278694

Benzyl n-(2-bromoethyl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

C1=CC=C(C=C1)COC(=O)NCCBr

InChI

InChI=1S/C10H12BrNO2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

InChIKey

HREXFDIZSAUXBO-UHFFFAOYSA-N

Compound name

benzyl N-(2-bromoethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 508
Patents: 257.00513 Da
Monoisotopic Mass: 2.4
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]+	258.01241	148.9
[M+Na]+	279.99435	158.0
[M-H]-	255.99785	154.5
[M+NH4]+	275.03895	168.8
[M+K]+	295.96829	147.3
[M+H-H2O]+	240.00239	147.8
[M+HCOO]-	302.00333	171.0
[M+CH3COO]-	316.01898	191.7
[M+Na-2H]-	277.97980	156.3
[M]+	257.00458	168.1
[M]-	257.00568	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe