CID 10688007

14892-97-8

Structural Information

Molecular Formula

C₁₈H₁₂N₄OS

SMILES

C1=CC=C(C=C1)C2=NC3=C(NC(=S)NC3=O)N=C2C4=CC=CC=C4

InChI

InChI=1S/C18H12N4OS/c23-17-15-16(21-18(24)22-17)20-14(12-9-5-2-6-10-12)13(19-15)11-7-3-1-4-8-11/h1-10H,(H2,20,21,22,23,24)

InChIKey

GSRTWXVBHGOUBU-UHFFFAOYSA-N

Compound name

6,7-diphenyl-2-sulfanylidene-1H-pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 82
Patents: 332.07318 Da
Monoisotopic Mass: 2.9
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]+	333.08046	176.5
[M+Na]+	355.06240	188.0
[M-H]-	331.06590	179.9
[M+NH4]+	350.10700	184.9
[M+K]+	371.03634	177.3
[M+H-H2O]+	315.07044	166.4
[M+HCOO]-	377.07138	187.8
[M+CH3COO]-	391.08703	185.7
[M+Na-2H]-	353.04785	181.7
[M]+	332.07263	175.1
[M]-	332.07373	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe