CID 135602095

Chembl437708

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃S

SMILES

C1=CC=C(C=C1)CNC(=O)C2=C(C(=O)NC(=N2)C3=CC=CS3)O

InChI

InChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22)

InChIKey

HGXMRTJYNJENOK-UHFFFAOYSA-N

Compound name

N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 9
Patents: 327.06775 Da
Monoisotopic Mass: 2.3
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]+	328.07503	172.5
[M+Na]+	350.05697	180.9
[M-H]-	326.06047	178.1
[M+NH4]+	345.10157	184.3
[M+K]+	366.03091	174.2
[M+H-H2O]+	310.06501	164.1
[M+HCOO]-	372.06595	188.9
[M+CH3COO]-	386.08160	182.8
[M+Na-2H]-	348.04242	173.4
[M]+	327.06720	172.9
[M]-	327.06830	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe