CID 495616

Nsc662429

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₄S

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)SC3=CC=CC=C3

InChI

InChI=1S/C16H18N2O4S/c1-10-8-18(16(21)17-15(10)20)14-7-13(12(9-19)22-14)23-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14-/m0/s1

InChIKey

AYUJARACXCSUTG-MJBXVCDLSA-N

Compound name

1-[(2S,4R,5S)-5-(hydroxymethyl)-4-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.09872 Da
Monoisotopic Mass: 1.6
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]+	335.105996	175.5
[M+Na]+	357.087938	184.8
[M-H]-	333.091444	181.7
[M+NH4]+	352.132543	186.6
[M+K]+	373.061878	179.7
[M+H-H2O]+	317.095980	167.8
[M+HCOO]-	379.096921	188.4
[M+CH3COO]-	393.112571	186.0
[M+Na-2H]-	355.073386	173.9
[M]+	334.09817142	177.3
[M]-	334.09926858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.