CID 82391260

1367907-49-0

Structural Information

Molecular Formula

C₈H₈N₂O₄S

SMILES

C1CS(=O)(=O)CC2=C1C(=NC=N2)C(=O)O

InChI

InChI=1S/C8H8N2O4S/c11-8(12)7-5-1-2-15(13,14)3-6(5)9-4-10-7/h4H,1-3H2,(H,11,12)

InChIKey

QNSXFQMGDQIRAG-UHFFFAOYSA-N

Compound name

7,7-dioxo-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.02048 Da
Monoisotopic Mass: -0.7
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]+	229.027756	142.3
[M+Na]+	251.009698	152.1
[M-H]-	227.013204	143.2
[M+NH4]+	246.054303	160.4
[M+K]+	266.983638	149.2
[M+H-H2O]+	211.017740	136.5
[M+HCOO]-	273.018681	155.3
[M+CH3COO]-	287.034331	181.9
[M+Na-2H]-	248.995146	148.2
[M]+	228.01993142	143.6
[M]-	228.02102858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.