CID 24324

17124-80-0

Structural Information

Molecular Formula

C₉H₁₁N₃S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCCN

InChI

InChI=1S/C9H11N3S/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2,(H,11,12)

InChIKey

VRYQWOHUFXJQHB-UHFFFAOYSA-N

Compound name

2-(1H-benzimidazol-2-ylsulfanyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 15
Patents: 193.06737 Da
Monoisotopic Mass: 1.2
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]+	194.07465	137.2
[M+Na]+	216.05659	147.6
[M-H]-	192.06009	138.1
[M+NH4]+	211.10119	156.9
[M+K]+	232.03053	142.5
[M+H-H2O]+	176.06463	130.9
[M+HCOO]-	238.06557	155.3
[M+CH3COO]-	252.08122	150.2
[M+Na-2H]-	214.04204	142.3
[M]+	193.06682	138.6
[M]-	193.06792	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe