CID 3011376

Chembl150057

Structural Information

Molecular Formula

C₁₃H₁₇N₄O₅P

SMILES

C1=CC=C(C=C1)C2=C(N=C(N=C2OCCOCP(=O)(O)O)N)N

InChI

InChI=1S/C13H17N4O5P/c14-11-10(9-4-2-1-3-5-9)12(17-13(15)16-11)22-7-6-21-8-23(18,19)20/h1-5H,6-8H2,(H2,18,19,20)(H4,14,15,16,17)

InChIKey

YSPCIIOMPKFJTQ-UHFFFAOYSA-N

Compound name

2-(2,6-diamino-5-phenylpyrimidin-4-yl)oxyethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 340.09366 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]+	341.10094	176.6
[M+Na]+	363.08288	182.3
[M-H]-	339.08638	176.3
[M+NH4]+	358.12748	185.0
[M+K]+	379.05682	179.4
[M+H-H2O]+	323.09092	164.9
[M+HCOO]-	385.09186	200.6
[M+CH3COO]-	399.10751	210.1
[M+Na-2H]-	361.06833	178.4
[M]+	340.09311	176.7
[M]-	340.09421	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe