CID 481524

Chembl2368081

Structural Information

Molecular Formula
C11H12ClN3O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N)Cl)O)CO
InChI
InChI=1S/C11H12ClN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,11+/m0/s1
InChIKey
NFXRLFBLSYFKDZ-VAOFZXAKSA-N
Compound name
4-amino-5-chloro-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

285.05164 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05892 157.9
[M+Na]+ 308.04086 170.2
[M-H]- 284.04436 158.2
[M+NH4]+ 303.08546 170.8
[M+K]+ 324.01480 164.4
[M+H-H2O]+ 268.04890 145.7
[M+HCOO]- 330.04984 166.3
[M+CH3COO]- 344.06549 200.9
[M+Na-2H]- 306.02631 158.8
[M]+ 285.05109 152.9
[M]- 285.05219 152.9
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

patents stripe