CID 23653977

Chembl489311

Structural Information

Molecular Formula

C₁₇H₁₂N₂O₂S

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C17H12N2O2S/c20-16-12(9-11-5-1-4-8-15(11)21-16)10-22-17-18-13-6-2-3-7-14(13)19-17/h1-9H,10H2,(H,18,19)

InChIKey

IXWDCVCRRBHAHI-UHFFFAOYSA-N

Compound name

3-(1H-benzimidazol-2-ylsulfanylmethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 308.06195 Da
Monoisotopic Mass: 3.8
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]+	309.06923	166.7
[M+Na]+	331.05117	179.2
[M-H]-	307.05467	173.3
[M+NH4]+	326.09577	181.7
[M+K]+	347.02511	173.1
[M+H-H2O]+	291.05921	159.3
[M+HCOO]-	353.06015	182.9
[M+CH3COO]-	367.07580	179.0
[M+Na-2H]-	329.03662	172.6
[M]+	308.06140	172.2
[M]-	308.06250	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe