CID 16099163

Chembl387340

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](S2)(CO)C(=O)N
InChI
InChI=1S/C11H13N3O4S/c1-6-4-14(10(18)13-8(6)16)7-2-3-11(5-15,19-7)9(12)17/h2-4,7,15H,5H2,1H3,(H2,12,17)(H,13,16,18)/t7-,11+/m1/s1
InChIKey
BTDVWZJAUDDPMZ-HQJQHLMTSA-N
Compound name
(2R,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-thiophene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.06268 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 159.0
[M+Na]+ 306.05190 168.7
[M-H]- 282.05540 161.2
[M+NH4]+ 301.09650 174.8
[M+K]+ 322.02584 163.9
[M+H-H2O]+ 266.05994 153.1
[M+HCOO]- 328.06088 173.7
[M+CH3COO]- 342.07653 193.4
[M+Na-2H]- 304.03735 159.0
[M]+ 283.06213 159.4
[M]- 283.06323 159.4
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.