CID 488238

Chembl3142955

Structural Information

Molecular Formula
C12H15BrN4O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CBr)NC#N)CO)O
InChI
InChI=1S/C12H15BrN4O5/c13-2-7(15-5-14)6-3-17(12(21)16-11(6)20)10-1-8(19)9(4-18)22-10/h3,7-10,15,18-19H,1-2,4H2,(H,16,20,21)/t7?,8-,9+,10+/m0/s1
InChIKey
FOUMIEWWAHFFGZ-HCZOVWHVSA-N
Compound name
[2-bromo-1-[1-[(2R,4S,5R)-4-hydroxy-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

374.02258 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02986 168.6
[M+Na]+ 397.01180 179.4
[M-H]- 373.01530 169.7
[M+NH4]+ 392.05640 178.4
[M+K]+ 412.98574 168.1
[M+H-H2O]+ 357.01984 158.9
[M+HCOO]- 419.02078 181.4
[M+CH3COO]- 433.03643 216.0
[M+Na-2H]- 394.99725 169.5
[M]+ 374.02203 178.5
[M]- 374.02313 178.5
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

No patent data available for this compound.