CID 493059

Chembl57548

Structural Information

Molecular Formula

C₇H₁₃N₄O₄PS

SMILES

C1=C(N=C(N=C1SCCOCP(=O)(O)O)N)N

InChI

InChI=1S/C7H13N4O4PS/c8-5-3-6(11-7(9)10-5)17-2-1-15-4-16(12,13)14/h3H,1-2,4H2,(H2,12,13,14)(H4,8,9,10,11)

InChIKey

HTTMIORNBSLASL-UHFFFAOYSA-N

Compound name

2-(2,6-diaminopyrimidin-4-yl)sulfanylethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 25
Patents: 280.03952 Da
Monoisotopic Mass: -1.5
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]+	281.04680	156.6
[M+Na]+	303.02874	162.9
[M-H]-	279.03224	153.0
[M+NH4]+	298.07334	168.3
[M+K]+	319.00268	159.5
[M+H-H2O]+	263.03678	146.7
[M+HCOO]-	325.03772	176.3
[M+CH3COO]-	339.05337	196.0
[M+Na-2H]-	301.01419	157.0
[M]+	280.03897	157.2
[M]-	280.04007	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe