CID 405802

101667-97-4

Structural Information

Molecular Formula

C₈H₆N₂O₃S

SMILES

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

InChI

InChI=1S/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)

InChIKey

CYNGLBSDKJIAOD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 43
Patents: 210.00992 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]+	211.01720	142.0
[M+Na]+	232.99914	154.3
[M+NH4]+	228.04374	149.0
[M+K]+	248.97308	149.7
[M-H]-	209.00264	141.3
[M+Na-2H]-	230.98459	145.7
[M]+	210.00937	143.8
[M]-	210.01047	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe