CID 655202

439138-78-0

Structural Information

Molecular Formula

C₉H₈N₂O₃S

SMILES

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

InChI

InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)

InChIKey

UXEKRAQXZUUDCB-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 6
Patents: 224.02556 Da
Monoisotopic Mass: 1.1
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]+	225.03284	146.8
[M+Na]+	247.01478	159.8
[M+NH4]+	242.05938	153.9
[M+K]+	262.98872	154.8
[M-H]-	223.01828	146.6
[M+Na-2H]-	245.00023	150.5
[M]+	224.02501	148.9
[M]-	224.02611	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe