CID 3969835

18774-49-7

Structural Information

Molecular Formula

C₁₀H₆N₂OS

SMILES

C1=CC=C2C(=C1)C3=C(S2)N=CNC3=O

InChI

InChI=1S/C10H6N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h1-5H,(H,11,12,13)

InChIKey

UELJJSQADCDBMU-UHFFFAOYSA-N

Compound name

3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 202.02008 Da
Monoisotopic Mass: 2.1
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]+	203.02736	138.0
[M+Na]+	225.00930	153.6
[M+NH4]+	220.05390	148.0
[M+K]+	240.98324	145.7
[M-H]-	201.01280	140.5
[M+Na-2H]-	222.99475	145.1
[M]+	202.01953	141.5
[M]-	202.02063	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe