CID 581022

88768-45-0

Structural Information

Molecular Formula

C₆H₆N₂O₂S

SMILES

C1=CN=C(N=C1)SCC(=O)O

InChI

InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)

InChIKey

NIEOYUNNKKAQKI-UHFFFAOYSA-N

Compound name

2-pyrimidin-2-ylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 197
Patents: 170.015 Da
Monoisotopic Mass: 0.6
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]+	171.02228	131.5
[M+Na]+	193.00422	140.0
[M-H]-	169.00772	131.4
[M+NH4]+	188.04882	148.9
[M+K]+	208.97816	137.4
[M+H-H2O]+	153.01226	124.8
[M+HCOO]-	215.01320	147.4
[M+CH3COO]-	229.02885	172.9
[M+Na-2H]-	190.98967	136.2
[M]+	170.01445	133.1
[M]-	170.01555	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe