CID 470478

Chembl340768

Structural Information

Molecular Formula

C₆H₆ClN₃O₂S

SMILES

C1=C(N=C(N=C1Cl)SCC(=O)O)N

InChI

InChI=1S/C6H6ClN3O2S/c7-3-1-4(8)10-6(9-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H2,8,9,10)

InChIKey

DREBLHLFXRAYOD-UHFFFAOYSA-N

Compound name

2-(4-amino-6-chloropyrimidin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 218.98692 Da
Monoisotopic Mass: 1.3
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]+	219.99420	139.8
[M+Na]+	241.97614	149.6
[M-H]-	217.97964	139.8
[M+NH4]+	237.02074	156.0
[M+K]+	257.95008	144.8
[M+H-H2O]+	201.98418	134.1
[M+HCOO]-	263.98512	151.4
[M+CH3COO]-	278.00077	183.3
[M+Na-2H]-	239.96159	142.4
[M]+	218.98637	142.2
[M]-	218.98747	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe