CID 452278

4'-thio-3'-deoxythymidine

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃S

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](S2)CO

InChI

InChI=1S/C10H14N2O3S/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

InChIKey

AWQMUZPJUKKIPU-JGVFFNPUSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.07251 Da
Monoisotopic Mass: -0.9
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]+	243.079786	151.4
[M+Na]+	265.061728	161.1
[M-H]-	241.065234	153.7
[M+NH4]+	260.106333	167.8
[M+K]+	281.035668	156.2
[M+H-H2O]+	225.069770	145.1
[M+HCOO]-	287.070711	165.3
[M+CH3COO]-	301.086361	184.1
[M+Na-2H]-	263.047176	150.2
[M]+	242.07196142	151.2
[M]-	242.07305858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe