CID 3074549

1h-benzimidazole, 2-chloro-1-(3-thietanyl)-, s,s-dioxide

Structural Information

Molecular Formula

C₁₀H₉ClN₂O₂S

SMILES

C1C(CS1(=O)=O)N2C3=CC=CC=C3N=C2Cl

InChI

InChI=1S/C10H9ClN2O2S/c11-10-12-8-3-1-2-4-9(8)13(10)7-5-16(14,15)6-7/h1-4,7H,5-6H2

InChIKey

ZYXJYPRAZGLUNP-UHFFFAOYSA-N

Compound name

3-(2-chlorobenzimidazol-1-yl)thietane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.00732 Da
Monoisotopic Mass: 1.5
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]+	257.014596	141.4
[M+Na]+	278.996538	153.5
[M-H]-	255.000044	147.5
[M+NH4]+	274.041143	156.0
[M+K]+	294.970478	151.2
[M+H-H2O]+	239.004580	131.0
[M+HCOO]-	301.005521	154.7
[M+CH3COO]-	315.021171	155.1
[M+Na-2H]-	276.981986	146.0
[M]+	256.00677142	156.4
[M]-	256.00786858	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.