CID 45792117

900469-01-4

Structural Information

Molecular Formula

C₁₂H₉N₃OS

SMILES

C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)N

InChI

InChI=1S/C12H9N3OS/c13-12-14-10(16)9-8(6-17-11(9)15-12)7-4-2-1-3-5-7/h1-6H,(H3,13,14,15,16)

InChIKey

NHBSLQLBMOIQEF-UHFFFAOYSA-N

Compound name

2-amino-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 243.04663 Da
Monoisotopic Mass: 1.8
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]+	244.05391	149.3
[M+Na]+	266.03585	161.8
[M-H]-	242.03935	154.3
[M+NH4]+	261.08045	167.0
[M+K]+	282.00979	155.0
[M+H-H2O]+	226.04389	142.5
[M+HCOO]-	288.04483	168.3
[M+CH3COO]-	302.06048	162.5
[M+Na-2H]-	264.02130	154.1
[M]+	243.04608	150.9
[M]-	243.04718	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe