CID 15956101

Chembl202111

Structural Information

Molecular Formula

C₁₅H₁₁N₃O₂S

SMILES

C1=CC(=C(C=C1NC2=NC=CS2)OCC3=COC=C3)C#N

InChI

InChI=1S/C15H11N3O2S/c16-8-12-1-2-13(18-15-17-4-6-21-15)7-14(12)20-10-11-3-5-19-9-11/h1-7,9H,10H2,(H,17,18)

InChIKey

XWCSDFPIRPNQHJ-UHFFFAOYSA-N

Compound name

2-(furan-3-ylmethoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 297.0572 Da
Monoisotopic Mass: 3.1
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]+	298.06448	172.0
[M+Na]+	320.04642	184.5
[M-H]-	296.04992	180.2
[M+NH4]+	315.09102	186.6
[M+K]+	336.02036	179.4
[M+H-H2O]+	280.05446	157.4
[M+HCOO]-	342.05540	190.6
[M+CH3COO]-	356.07105	183.2
[M+Na-2H]-	318.03187	173.5
[M]+	297.05665	172.3
[M]-	297.05775	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe