CID 16099162

Chembl375201

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₅S

SMILES

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

InChI

InChI=1S/C12H14N2O5S/c1-7-5-14(11(18)13-9(7)16)8-3-4-12(6-15,20-8)10(17)19-2/h3-5,8,15H,6H2,1-2H3,(H,13,16,18)/t8-,12+/m1/s1

InChIKey

JZZRAJZKRFNTNC-PELKAZGASA-N

Compound name

methyl (2R,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-thiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.06235 Da
Monoisotopic Mass: -0.1
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]+	299.069626	162.1
[M+Na]+	321.051568	172.1
[M-H]-	297.055074	164.8
[M+NH4]+	316.096173	177.9
[M+K]+	337.025508	168.2
[M+H-H2O]+	281.059610	156.3
[M+HCOO]-	343.060551	176.3
[M+CH3COO]-	357.076201	193.2
[M+Na-2H]-	319.037016	162.1
[M]+	298.06180142	165.9
[M]-	298.06289858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.