CID 97565

33021-94-2

Structural Information

Molecular Formula

C₉H₁₄ClN₃O₂

SMILES

C1CC=CC(C1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C9H14ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7H2,(H,11,14)

InChIKey

QRKPIRZTUBAFCF-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-cyclohex-2-en-1-yl-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 231.07745 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]+	232.08473	150.2
[M+Na]+	254.06667	154.6
[M-H]-	230.07017	155.6
[M+NH4]+	249.11127	168.9
[M+K]+	270.04061	153.6
[M+H-H2O]+	214.07471	143.6
[M+HCOO]-	276.07565	172.3
[M+CH3COO]-	290.09130	198.5
[M+Na-2H]-	252.05212	155.2
[M]+	231.07690	150.9
[M]-	231.07800	150.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.