CID 3077897

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

Structural Information

Molecular Formula

C₁₀H₉ClN₂S

SMILES

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

InChI

InChI=1S/C10H9ClN2S/c11-10-12-8-3-1-2-4-9(8)13(10)7-5-14-6-7/h1-4,7H,5-6H2

InChIKey

YJWREDIJERMORL-UHFFFAOYSA-N

Compound name

2-chloro-1-(thietan-3-yl)benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.0175 Da
Monoisotopic Mass: 2.8
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]+	225.024776	134.0
[M+Na]+	247.006718	144.8
[M-H]-	223.010224	139.5
[M+NH4]+	242.051323	148.1
[M+K]+	262.980658	142.6
[M+H-H2O]+	207.014760	122.7
[M+HCOO]-	269.015701	146.8
[M+CH3COO]-	283.031351	147.6
[M+Na-2H]-	244.992166	138.1
[M]+	224.01695142	147.0
[M]-	224.01804858	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.