CID 481525

Chembl2368079

Structural Information

Molecular Formula
C11H12BrN3O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N)Br)O)CO
InChI
InChI=1S/C11H12BrN3O4/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
VGLKVYYPGGJFTH-VAOFZXAKSA-N
Compound name
4-amino-5-bromo-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

5
Patents

329.00113 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.00841 157.6
[M+Na]+ 351.99035 171.5
[M-H]- 327.99385 159.2
[M+NH4]+ 347.03495 171.4
[M+K]+ 367.96429 159.2
[M+H-H2O]+ 311.99839 150.2
[M+HCOO]- 373.99933 170.4
[M+CH3COO]- 388.01498 205.9
[M+Na-2H]- 349.97580 160.1
[M]+ 329.00058 168.0
[M]- 329.00168 168.0
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