CID 2398100

956-13-8

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

C1=CC=C2C(=C1)NC(=N2)SC3=CC=C(C=C3)N

InChI

InChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)

InChIKey

GHVGNUODYYVYNN-UHFFFAOYSA-N

Compound name

4-(1H-benzimidazol-2-ylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 241.06737 Da
Monoisotopic Mass: 3.0
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]+	242.07465	149.8
[M+Na]+	264.05659	164.6
[M+NH4]+	259.10119	159.4
[M+K]+	280.03053	156.5
[M-H]-	240.06009	154.6
[M+Na-2H]-	262.04204	158.8
[M]+	241.06682	153.8
[M]-	241.06792	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe