CID 25232194

Chembl491876

Structural Information

Molecular Formula

C₁₇H₁₁NO₃S

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C17H11NO3S/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-22-17-18-13-6-2-4-8-15(13)21-17/h1-9H,10H2

InChIKey

CGTMKKOQDLCFIM-UHFFFAOYSA-N

Compound name

3-(1,3-benzoxazol-2-ylsulfanylmethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 309.04596 Da
Monoisotopic Mass: 4.1
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]+	310.05324	166.2
[M+Na]+	332.03518	179.3
[M-H]-	308.03868	176.4
[M+NH4]+	327.07978	182.0
[M+K]+	348.00912	176.0
[M+H-H2O]+	292.04322	159.5
[M+HCOO]-	354.04416	184.7
[M+CH3COO]-	368.05981	180.0
[M+Na-2H]-	330.02063	173.1
[M]+	309.04541	174.9
[M]-	309.04651	174.9

Literature stripe

literature stripe

Patent stripe

patents stripe