CID 6475797

Chembl308702

Structural Information

Molecular Formula
C11H13ClN2O5S
SMILES
C1=C(C(=O)NC(=O)N1[C@@H]2[C@H]([C@@H]([C@H](S2)CO)O)O)/C=C/Cl
InChI
InChI=1S/C11H13ClN2O5S/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10+/m1/s1
InChIKey
SBDDHCFEHJZNAR-WJDCWECUSA-N
Compound name
5-[(E)-2-chloroethenyl]-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.02338 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03066 166.5
[M+Na]+ 343.01260 176.6
[M-H]- 319.01610 166.5
[M+NH4]+ 338.05720 179.3
[M+K]+ 358.98654 169.2
[M+H-H2O]+ 303.02064 161.6
[M+HCOO]- 365.02158 172.9
[M+CH3COO]- 379.03723 192.3
[M+Na-2H]- 340.99805 162.9
[M]+ 320.02283 167.7
[M]- 320.02393 167.7
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.