CID 646263

450394-89-5

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃S

SMILES

CC1=C(SC2=C1C(=O)N(C=N2)CCC(=O)O)C

InChI

InChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)

InChIKey

KQLWZQHFEVJYSV-UHFFFAOYSA-N

Compound name

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 252.05687 Da
Monoisotopic Mass: 1.2
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]+	253.064146	152.4
[M+Na]+	275.046088	164.8
[M-H]-	251.049594	154.7
[M+NH4]+	270.090693	170.6
[M+K]+	291.020028	160.6
[M+H-H2O]+	235.054130	146.6
[M+HCOO]-	297.055071	169.1
[M+CH3COO]-	311.070721	191.1
[M+Na-2H]-	273.031536	153.8
[M]+	252.05632142	159.5
[M]-	252.05741858	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.