CID 54999

Brn 4522733

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂S

SMILES

COC1=CC=CC(=C1)NC(=O)CSC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C16H15N3O2S/c1-21-12-6-4-5-11(9-12)17-15(20)10-22-16-18-13-7-2-3-8-14(13)19-16/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

InChIKey

MBEIJSVYZPFQJQ-UHFFFAOYSA-N

Compound name

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.0885 Da
Monoisotopic Mass: 3.2
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]+	314.095776	169.3
[M+Na]+	336.077718	178.4
[M-H]-	312.081224	173.8
[M+NH4]+	331.122323	183.8
[M+K]+	352.051658	172.4
[M+H-H2O]+	296.085760	161.3
[M+HCOO]-	358.086701	186.8
[M+CH3COO]-	372.102351	180.3
[M+Na-2H]-	334.063166	173.0
[M]+	313.08795142	173.4
[M]-	313.08904858	173.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.