CID 3792097

18740-34-6

Structural Information

Molecular Formula

C₈H₆N₂O₃S

SMILES

C1=CSC2=C1C(=O)N(C=N2)CC(=O)O

InChI

InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-7-5(8(10)13)1-2-14-7/h1-2,4H,3H2,(H,11,12)

InChIKey

SIOPYHPEAZBTOT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.00992 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]+	211.01720	141.4
[M+Na]+	232.99914	153.9
[M+NH4]+	228.04374	148.7
[M+K]+	248.97308	148.8
[M-H]-	209.00264	141.1
[M+Na-2H]-	230.98459	145.9
[M]+	210.00937	143.3
[M]-	210.01047	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe