CID 99454

Nsc 224089

Structural Information

Molecular Formula

C₉H₁₅BrClN₃O₂

SMILES

C1CC(CCC1NC(=O)N(CCCl)N=O)Br

InChI

InChI=1S/C9H15BrClN3O2/c10-7-1-3-8(4-2-7)12-9(15)14(13-16)6-5-11/h7-8H,1-6H2,(H,12,15)

InChIKey

CTGLHLCPOVDKQA-UHFFFAOYSA-N

Compound name

3-(4-bromocyclohexyl)-1-(2-chloroethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.00363 Da
Monoisotopic Mass: 2.6
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]+	312.01091	160.0
[M+Na]+	333.99285	167.5
[M-H]-	309.99635	167.3
[M+NH4]+	329.03745	179.1
[M+K]+	349.96679	156.5
[M+H-H2O]+	294.00089	158.1
[M+HCOO]-	356.00183	177.8
[M+CH3COO]-	370.01748	208.7
[M+Na-2H]-	331.97830	164.3
[M]+	311.00308	177.7
[M]-	311.00418	177.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.