CID 1404566

439139-95-4

Structural Information

Molecular Formula

C₉H₈N₂O₃S

SMILES

CC1=CC2=C(S1)N=CN(C2=O)CC(=O)O

InChI

InChI=1S/C9H8N2O3S/c1-5-2-6-8(15-5)10-4-11(9(6)14)3-7(12)13/h2,4H,3H2,1H3,(H,12,13)

InChIKey

DCMOZFVYRTUKIJ-UHFFFAOYSA-N

Compound name

2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
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	146.2
[M+Na]+	247.01478	158.9
[M+NH4]+	242.05938	153.4
[M+K]+	262.98872	153.7
[M-H]-	223.01828	146.0
[M+Na-2H]-	245.00023	150.3
[M]+	224.02501	148.2
[M]-	224.02611	148.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.