CID 329038

40106-36-3

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃S

SMILES

CCOC(=O)C1=NC2=C(C3=C(S2)CCCC3)C(=O)N1

InChI

InChI=1S/C13H14N2O3S/c1-2-18-13(17)10-14-11(16)9-7-5-3-4-6-8(7)19-12(9)15-10/h2-6H2,1H3,(H,14,15,16)

InChIKey

YDXBADCWZQEAFA-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 13
Patents: 278.0725 Da
Monoisotopic Mass: 2.6
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]+	279.07978	160.2
[M+Na]+	301.06172	172.3
[M+NH4]+	296.10632	168.0
[M+K]+	317.03566	166.1
[M-H]-	277.06522	160.7
[M+Na-2H]-	299.04717	163.3
[M]+	278.07195	162.4
[M]-	278.07305	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe