CID 882249

Oprea1_335653

Structural Information

Molecular Formula

C₁₈H₁₄N₂S

SMILES

C1=CC=C2C=C(C=CC2=C1)CSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C18H14N2S/c1-2-6-15-11-13(9-10-14(15)5-1)12-21-18-19-16-7-3-4-8-17(16)20-18/h1-11H,12H2,(H,19,20)

InChIKey

ZKSWYXHOXOOVBW-UHFFFAOYSA-N

Compound name

2-(naphthalen-2-ylmethylsulfanyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 290.08777 Da
Monoisotopic Mass: 5.1
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]+	291.09505	163.7
[M+Na]+	313.07699	174.9
[M-H]-	289.08049	169.0
[M+NH4]+	308.12159	180.7
[M+K]+	329.05093	166.9
[M+H-H2O]+	273.08503	156.0
[M+HCOO]-	335.08597	179.9
[M+CH3COO]-	349.10162	175.6
[M+Na-2H]-	311.06244	169.4
[M]+	290.08722	166.6
[M]-	290.08832	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe