CID 135600412

923106-66-5

Structural Information

Molecular Formula

C₉H₁₂N₂O₃S

SMILES

CC1=C(C(=O)NC(=N1)SC)CCC(=O)O

InChI

InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14)11-9(10-5)15-2/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)

InChIKey

YIGOSKUSWLSRAH-UHFFFAOYSA-N

Compound name

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.05687 Da
Monoisotopic Mass: 0.4
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]+	229.064146	147.1
[M+Na]+	251.046088	156.4
[M-H]-	227.049594	146.1
[M+NH4]+	246.090693	162.1
[M+K]+	267.020028	152.1
[M+H-H2O]+	211.054130	140.6
[M+HCOO]-	273.055071	160.7
[M+CH3COO]-	287.070721	184.3
[M+Na-2H]-	249.031536	147.8
[M]+	228.05632142	149.7
[M]-	228.05741858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe