CID 92336

N-nitrosobenzthiazuron

Structural Information

Molecular Formula

C₉H₈N₄O₂S

SMILES

CN(C(=O)NC1=NC2=CC=CC=C2S1)N=O

InChI

InChI=1S/C9H8N4O2S/c1-13(12-15)9(14)11-8-10-6-4-2-3-5-7(6)16-8/h2-5H,1H3,(H,10,11,14)

InChIKey

WLIJZJZXWRTQIH-UHFFFAOYSA-N

Compound name

3-(1,3-benzothiazol-2-yl)-1-methyl-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.0368 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]+	237.04408	147.8
[M+Na]+	259.02602	157.8
[M+NH4]+	254.07062	155.7
[M+K]+	274.99996	152.8
[M-H]-	235.02952	150.8
[M+Na-2H]-	257.01147	154.2
[M]+	236.03625	150.2
[M]-	236.03735	150.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.