CID 135399151

98276-91-6

Structural Information

Molecular Formula

C₇H₈N₂O₃S

SMILES

CC1=CC(=O)NC(=N1)SCC(=O)O

InChI

InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)

InChIKey

LVGJFVUANDOIKJ-UHFFFAOYSA-N

Compound name

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 200.02556 Da
Monoisotopic Mass: 0.2
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]+	201.03284	141.2
[M+Na]+	223.01478	152.3
[M+NH4]+	218.05938	147.2
[M+K]+	238.98872	146.3
[M-H]-	199.01828	139.9
[M+Na-2H]-	221.00023	144.8
[M]+	200.02501	142.5
[M]-	200.02611	142.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.