CID 135521054

156718-77-3

Structural Information

Molecular Formula

C₁₁H₈N₄OS

SMILES

C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=S)N3

InChI

InChI=1S/C11H8N4OS/c16-10-8-6-12-15(7-4-2-1-3-5-7)9(8)13-11(17)14-10/h1-6H,(H2,13,14,16,17)

InChIKey

GQGJEOSQNGTTOM-UHFFFAOYSA-N

Compound name

1-phenyl-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 16
Patents: 244.04189 Da
Monoisotopic Mass: 1.3
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]+	245.04917	150.9
[M+Na]+	267.03111	166.6
[M+NH4]+	262.07571	158.2
[M+K]+	283.00505	159.5
[M-H]-	243.03461	152.6
[M+Na-2H]-	265.01656	158.3
[M]+	244.04134	154.0
[M]-	244.04244	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe