CID 98732

1-benzoyl-4-(2-chloroethyl)semicarbazide

Structural Information

Molecular Formula

C₁₀H₁₂ClN₃O₂

SMILES

C1=CC=C(C=C1)C(=O)NNC(=O)NCCCl

InChI

InChI=1S/C10H12ClN3O2/c11-6-7-12-10(16)14-13-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,15)(H2,12,14,16)

InChIKey

FYWBIKBVOIBXFR-UHFFFAOYSA-N

Compound name

1-benzamido-3-(2-chloroethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.0618 Da
Monoisotopic Mass: 0.5
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]+	242.069076	152.6
[M+Na]+	264.051018	158.0
[M-H]-	240.054524	155.9
[M+NH4]+	259.095623	169.8
[M+K]+	280.024958	154.6
[M+H-H2O]+	224.059060	146.3
[M+HCOO]-	286.060001	174.3
[M+CH3COO]-	300.075651	194.5
[M+Na-2H]-	262.036466	158.1
[M]+	241.06125142	152.6
[M]-	241.06234858	152.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.