CID 16099165

Chembl384901

Structural Information

Molecular Formula
C11H11N3O3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](S2)(CO)C#N
InChI
InChI=1S/C11H11N3O3S/c1-7-4-14(10(17)13-9(7)16)8-2-3-11(5-12,6-15)18-8/h2-4,8,15H,6H2,1H3,(H,13,16,17)/t8-,11-/m1/s1
InChIKey
YZZLAUINBWBMDI-LDYMZIIASA-N
Compound name
(2R,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-thiophene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.05212 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05940 160.3
[M+Na]+ 288.04134 173.0
[M-H]- 264.04484 162.5
[M+NH4]+ 283.08594 175.8
[M+K]+ 304.01528 167.3
[M+H-H2O]+ 248.04938 147.6
[M+HCOO]- 310.05032 172.1
[M+CH3COO]- 324.06597 199.1
[M+Na-2H]- 286.02679 160.9
[M]+ 265.05157 156.8
[M]- 265.05267 156.8
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.