CID 3041706

54749-91-6

Structural Information

Molecular Formula

C₉H₁₆ClN₃O₂

SMILES

C1CCC(CC1)N(C(=O)NCCCl)N=O

InChI

InChI=1S/C9H16ClN3O2/c10-6-7-11-9(14)13(12-15)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

InChIKey

IGMMTYZWNUSEEU-UHFFFAOYSA-N

Compound name

3-(2-chloroethyl)-1-cyclohexyl-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 200
Patents: 233.09311 Da
Monoisotopic Mass: 2.2
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]+	234.10039	150.6
[M+Na]+	256.08233	158.3
[M+NH4]+	251.12693	158.1
[M+K]+	272.05627	153.0
[M-H]-	232.08583	153.2
[M+Na-2H]-	254.06778	155.1
[M]+	233.09256	152.2
[M]-	233.09366	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe