CID 2738825

Chembl1673318

Structural Information

Molecular Formula

C₁₈H₁₄N₂O₂S₂

SMILES

C1C(=CC2=CC=CC=C2O1)C(=O)NCC3=CSC(=N3)C4=CC=CS4

InChI

InChI=1S/C18H14N2O2S2/c21-17(13-8-12-4-1-2-5-15(12)22-10-13)19-9-14-11-24-18(20-14)16-6-3-7-23-16/h1-8,11H,9-10H2,(H,19,21)

InChIKey

YBHLYRJZHRTXQB-UHFFFAOYSA-N

Compound name

N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-2H-chromene-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 354.04968 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]+	355.056956	178.5
[M+Na]+	377.038898	188.9
[M-H]-	353.042404	189.6
[M+NH4]+	372.083503	194.4
[M+K]+	393.012838	184.1
[M+H-H2O]+	337.046940	173.0
[M+HCOO]-	399.047881	193.5
[M+CH3COO]-	413.063531	190.4
[M+Na-2H]-	375.024346	179.4
[M]+	354.04913142	183.8
[M]-	354.05022858	183.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.