CID 720878

14610-11-8

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CCSC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)

InChIKey

UGCOPUIBNABIEP-UHFFFAOYSA-N

Compound name

2-ethylsulfanyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 99
References: 1603
Patents: 178.05647 Da
Monoisotopic Mass: 2.5
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]+	179.06375	134.1
[M+Na]+	201.04569	145.5
[M-H]-	177.04919	135.7
[M+NH4]+	196.09029	155.1
[M+K]+	217.01963	140.9
[M+H-H2O]+	161.05373	128.2
[M+HCOO]-	223.05467	151.9
[M+CH3COO]-	237.07032	147.9
[M+Na-2H]-	199.03114	139.4
[M]+	178.05592	137.2
[M]-	178.05702	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe