CID 451929

2-phosphonylmethoxyethylcytosine

Structural Information

Molecular Formula

C₇H₁₂N₃O₅P

SMILES

C1=CN(C(=O)N=C1N)CCOCP(=O)(O)O

InChI

InChI=1S/C7H12N3O5P/c8-6-1-2-10(7(11)9-6)3-4-15-5-16(12,13)14/h1-2H,3-5H2,(H2,8,9,11)(H2,12,13,14)

InChIKey

XXUKNWCJFNYLDP-UHFFFAOYSA-N

Compound name

2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 252
Patents: 249.05145 Da
Monoisotopic Mass: -3.0
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]+	250.05873	152.3
[M+Na]+	272.04067	160.1
[M-H]-	248.04417	149.5
[M+NH4]+	267.08527	165.4
[M+K]+	288.01461	158.3
[M+H-H2O]+	232.04871	142.9
[M+HCOO]-	294.04965	177.0
[M+CH3COO]-	308.06530	188.8
[M+Na-2H]-	270.02612	155.7
[M]+	249.05090	153.9
[M]-	249.05200	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe