CID 512336

(e) and (z)-5-(2-bromovinyl)-1-(5-chloro-2,5-dideoxy-.beta.-d-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2-(1h)-one

Structural Information

Molecular Formula
C13H13BrClN5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N3C=NC=N3)C=CBr)CCl)O
InChI
InChI=1S/C13H13BrClN5O3/c14-2-1-8-5-19(11-3-9(21)10(4-15)23-11)13(22)18-12(8)20-7-16-6-17-20/h1-2,5-7,9-11,21H,3-4H2/t9-,10+,11+/m0/s1
InChIKey
YYHSTHHJNVFONA-HBNTYKKESA-N
Compound name
5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.98904 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.99632 177.4
[M+Na]+ 423.97826 191.1
[M-H]- 399.98176 183.7
[M+NH4]+ 419.02286 188.6
[M+K]+ 439.95220 178.7
[M+H-H2O]+ 383.98630 174.6
[M+HCOO]- 445.98724 187.5
[M+CH3COO]- 460.00289 189.2
[M+Na-2H]- 421.96371 177.6
[M]+ 400.98849 198.3
[M]- 400.98959 198.3
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.