CID 98349

33021-96-4

Structural Information

Molecular Formula

C₁₃H₂₄ClN₃O₂

SMILES

CC(C)(C)C1CCCC(C1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C13H24ClN3O2/c1-13(2,3)10-5-4-6-11(9-10)15-12(18)17(16-19)8-7-14/h10-11H,4-9H2,1-3H3,(H,15,18)

InChIKey

LTXPNHSMRSFKEW-UHFFFAOYSA-N

Compound name

3-(3-tert-butylcyclohexyl)-1-(2-chloroethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 289.1557 Da
Monoisotopic Mass: 4.5
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]+	290.162976	169.7
[M+Na]+	312.144918	172.9
[M-H]-	288.148424	174.7
[M+NH4]+	307.189523	186.5
[M+K]+	328.118858	171.7
[M+H-H2O]+	272.152960	163.4
[M+HCOO]-	334.153901	187.4
[M+CH3COO]-	348.169551	211.8
[M+Na-2H]-	310.130366	171.8
[M]+	289.15515142	170.2
[M]-	289.15624858	170.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.