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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06963 162.1
[M+Na]+ 321.05157 172.1
[M-H]- 297.05507 164.8
[M+NH4]+ 316.09617 177.9
[M+K]+ 337.02551 168.2
[M+H-H2O]+ 281.05961 156.3
[M+HCOO]- 343.06055 176.3
[M+CH3COO]- 357.07620 193.2
[M+Na-2H]- 319.03702 162.1
[M]+ 298.06180 165.9
[M]- 298.06290 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.