CID 493371

Schembl6401935

Structural Information

Molecular Formula

C₇H₁₂N₃O₅PS

SMILES

C1=C(N=C(NC1=O)N)SCCOCP(=O)(O)O

InChI

InChI=1S/C7H12N3O5PS/c8-7-9-5(11)3-6(10-7)17-2-1-15-4-16(12,13)14/h3H,1-2,4H2,(H2,12,13,14)(H3,8,9,10,11)

InChIKey

VKKCBMCTXIHTDA-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 281.02353 Da
Monoisotopic Mass: -2.5
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]+	282.03081	156.4
[M+Na]+	304.01275	163.2
[M-H]-	280.01625	151.9
[M+NH4]+	299.05735	167.8
[M+K]+	319.98669	159.3
[M+H-H2O]+	264.02079	147.0
[M+HCOO]-	326.02173	174.7
[M+CH3COO]-	340.03738	190.4
[M+Na-2H]-	301.99820	156.9
[M]+	281.02298	157.7
[M]-	281.02408	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe