CID 498016

4-amino-5-bromo-1-[(1r,4r,5s)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C10H12BrN3O4
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=C(C(=NC2=O)N)Br)O)O)CO
InChI
InChI=1S/C10H12BrN3O4/c11-5-2-14(10(18)13-9(5)12)6-1-4(3-15)7(16)8(6)17/h1-2,6-8,15-17H,3H2,(H2,12,13,18)/t6-,7-,8+/m1/s1
InChIKey
UTXUHICLUCUXPY-PRJMDXOYSA-N
Compound name
4-amino-5-bromo-1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.00113 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.00841 159.4
[M+Na]+ 339.99035 171.8
[M-H]- 315.99385 163.2
[M+NH4]+ 335.03495 174.8
[M+K]+ 355.96429 159.0
[M+H-H2O]+ 299.99839 157.8
[M+HCOO]- 361.99933 176.1
[M+CH3COO]- 376.01498 197.7
[M+Na-2H]- 337.97580 161.0
[M]+ 317.00058 175.9
[M]- 317.00168 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.