CID 118156995

1378867-62-9

Structural Information

Molecular Formula

C₆H₃IN₂OS

SMILES

C1=C(SC2=C1C(=O)NC=N2)I

InChI

InChI=1S/C6H3IN2OS/c7-4-1-3-5(10)8-2-9-6(3)11-4/h1-2H,(H,8,9,10)

InChIKey

YQYGTSPBLUKQIG-UHFFFAOYSA-N

Compound name

6-iodo-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 277.9011 Da
Monoisotopic Mass: 1.4
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]+	278.908376	132.1
[M+Na]+	300.890318	138.1
[M-H]-	276.893824	127.4
[M+NH4]+	295.934923	148.4
[M+K]+	316.864258	139.8
[M+H-H2O]+	260.898360	123.3
[M+HCOO]-	322.899301	146.2
[M+CH3COO]-	336.914951	142.6
[M+Na-2H]-	298.875766	126.5
[M]+	277.90055142	132.6
[M]-	277.90164858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe