CID 255112

13908-11-7

Structural Information

Molecular Formula

C₉H₁₇ClN₂O

SMILES

C1CCC(CC1)NC(=O)NCCCl

InChI

InChI=1S/C9H17ClN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-7H2,(H2,11,12,13)

InChIKey

BIOZXMXBLXQEBQ-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-cyclohexylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 204.10294 Da
Monoisotopic Mass: 1.8
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]+	205.11022	146.8
[M+Na]+	227.09216	150.2
[M-H]-	203.09566	148.9
[M+NH4]+	222.13676	165.6
[M+K]+	243.06610	147.2
[M+H-H2O]+	187.10020	141.2
[M+HCOO]-	249.10114	163.8
[M+CH3COO]-	263.11679	186.7
[M+Na-2H]-	225.07761	150.6
[M]+	204.10239	142.7
[M]-	204.10349	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe