CID 488240

[2-bromo-1-[1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]ethyl]cyanamide

Structural Information

Molecular Formula
C12H15BrN4O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C(CBr)NC#N
InChI
InChI=1S/C12H15BrN4O6/c13-1-6(15-4-14)5-2-17(12(22)16-10(5)21)11-9(20)8(19)7(3-18)23-11/h2,6-9,11,15,18-20H,1,3H2,(H,16,21,22)/t6?,7-,8-,9+,11-/m1/s1
InChIKey
MQFIMRNAPJCWPA-SACKOADKSA-N
Compound name
[2-bromo-1-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0175 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02478 171.2
[M+Na]+ 413.00672 181.8
[M-H]- 389.01022 171.5
[M+NH4]+ 408.05132 179.9
[M+K]+ 428.98066 170.8
[M+H-H2O]+ 373.01476 161.7
[M+HCOO]- 435.01570 182.8
[M+CH3COO]- 449.03135 217.6
[M+Na-2H]- 410.99217 171.2
[M]+ 390.01695 181.0
[M]- 390.01805 181.0
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.