CID 6479190

4-amino-5-[(e)-2-bromovinyl]-1-[(1r,3s,4r)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one

Structural Information

Molecular Formula
C12H16BrN3O3
SMILES
C1[C@H](C[C@@H]([C@H]1CO)O)N2C=C(C(=NC2=O)N)/C=C/Br
InChI
InChI=1S/C12H16BrN3O3/c13-2-1-7-5-16(12(19)15-11(7)14)9-3-8(6-17)10(18)4-9/h1-2,5,8-10,17-18H,3-4,6H2,(H2,14,15,19)/b2-1+/t8-,9-,10+/m1/s1
InChIKey
DAPGMYFQCZAFGS-CTNBOOGPSA-N
Compound name
4-amino-5-[(E)-2-bromoethenyl]-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0375 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04478 166.3
[M+Na]+ 352.02672 177.2
[M-H]- 328.03022 170.4
[M+NH4]+ 347.07132 181.8
[M+K]+ 368.00066 163.8
[M+H-H2O]+ 312.03476 164.4
[M+HCOO]- 374.03570 182.5
[M+CH3COO]- 388.05135 200.9
[M+Na-2H]- 350.01217 167.0
[M]+ 329.03695 181.5
[M]- 329.03805 181.5
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.