CID 714490

146628-89-9

Structural Information

Molecular Formula

C₉H₈N₂O₃S

SMILES

CC1=C(SC2=C1C(=O)NC(=N2)C)C(=O)O

InChI

InChI=1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12)

InChIKey

PNKDOXHMMQRMAG-UHFFFAOYSA-N

Compound name

2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.02556 Da
Monoisotopic Mass: 0.9
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]+	225.03284	147.0
[M+Na]+	247.01478	159.4
[M+NH4]+	242.05938	153.7
[M+K]+	262.98872	154.8
[M-H]-	223.01828	146.3
[M+Na-2H]-	245.00023	150.1
[M]+	224.02501	148.8
[M]-	224.02611	148.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.