CID 3061719

79645-02-6

Structural Information

Molecular Formula

C₈H₁₅N₃OS

SMILES

CN(C(=S)NC1CCCCC1)N=O

InChI

InChI=1S/C8H15N3OS/c1-11(10-12)8(13)9-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,9,13)

InChIKey

MBDHMGBEIMEHPR-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-methyl-1-nitrosothiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 201.09358 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]+	202.10086	143.7
[M+Na]+	224.08280	146.8
[M-H]-	200.08630	148.9
[M+NH4]+	219.12740	163.1
[M+K]+	240.05674	146.6
[M+H-H2O]+	184.09084	136.3
[M+HCOO]-	246.09178	163.1
[M+CH3COO]-	260.10743	193.8
[M+Na-2H]-	222.06825	146.1
[M]+	201.09303	141.1
[M]-	201.09413	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe