CID 481519

Chembl2368077

Structural Information

Molecular Formula
C11H11ClN2O5
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)Cl)O)CO
InChI
InChI=1S/C11H11ClN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8+,11+/m0/s1
InChIKey
WNQRXEJSTSWURD-VAOFZXAKSA-N
Compound name
5-chloro-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

286.03564 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04292 155.3
[M+Na]+ 309.02486 168.3
[M-H]- 285.02836 155.2
[M+NH4]+ 304.06946 168.2
[M+K]+ 324.99880 162.1
[M+H-H2O]+ 269.03290 143.7
[M+HCOO]- 331.03384 162.5
[M+CH3COO]- 345.04949 196.1
[M+Na-2H]- 307.01031 156.6
[M]+ 286.03509 151.0
[M]- 286.03619 151.0
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

patents stripe