CID 98253

13991-72-5

Structural Information

Molecular Formula

C₁₀H₁₈ClN₃O₂

SMILES

CC1CCCC(C1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C10H18ClN3O2/c1-8-3-2-4-9(7-8)12-10(15)14(13-16)6-5-11/h8-9H,2-7H2,1H3,(H,12,15)

InChIKey

FFCHNDRHTRPWMU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 247.10875 Da
Monoisotopic Mass: 3.3
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]+	248.116026	156.4
[M+Na]+	270.097968	160.3
[M-H]-	246.101474	161.6
[M+NH4]+	265.142573	174.7
[M+K]+	286.071908	159.4
[M+H-H2O]+	230.106010	149.9
[M+HCOO]-	292.106951	176.6
[M+CH3COO]-	306.122601	203.1
[M+Na-2H]-	268.083416	159.2
[M]+	247.10820142	156.4
[M]-	247.10929858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe