CID 394302

Nsc697669

Structural Information

Molecular Formula

C₁₀H₁₂N₄OS

SMILES

CNC(=O)NN1C2=CC=CC=C2N=C1SC

InChI

InChI=1S/C10H12N4OS/c1-11-9(15)13-14-8-6-4-3-5-7(8)12-10(14)16-2/h3-6H,1-2H3,(H2,11,13,15)

InChIKey

KLJBHHNXLGZCQM-UHFFFAOYSA-N

Compound name

1-methyl-3-(2-methylsulfanylbenzimidazol-1-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.07318 Da
Monoisotopic Mass: 1.7
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]+	237.080456	149.1
[M+Na]+	259.062398	159.2
[M-H]-	235.065904	152.2
[M+NH4]+	254.107003	167.7
[M+K]+	275.036338	155.4
[M+H-H2O]+	219.070440	142.0
[M+HCOO]-	281.071381	169.2
[M+CH3COO]-	295.087031	193.4
[M+Na-2H]-	257.047846	154.0
[M]+	236.07263142	153.1
[M]-	236.07372858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.