CID 12217323

Thieno[2,3-d]pyrimidine-2,4-diol

Structural Information

Molecular Formula

C₆H₄N₂O₂S

SMILES

C1=CSC2=C1C(=O)NC(=O)N2

InChI

InChI=1S/C6H4N2O2S/c9-4-3-1-2-11-5(3)8-6(10)7-4/h1-2H,(H2,7,8,9,10)

InChIKey

JGOOQALRLGHKIY-UHFFFAOYSA-N

Compound name

1H-thieno[2,3-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 355
Patents: 167.99934 Da
Monoisotopic Mass: 0.5
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]+	169.00662	127.6
[M+Na]+	190.98856	140.8
[M-H]-	166.99206	128.6
[M+NH4]+	186.03316	148.2
[M+K]+	206.96250	135.8
[M+H-H2O]+	150.99660	122.6
[M+HCOO]-	212.99754	145.5
[M+CH3COO]-	227.01319	142.0
[M+Na-2H]-	188.97401	133.3
[M]+	167.99879	129.6
[M]-	167.99989	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe