CID 507023

2-chloro-3-[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]prop-2-enenitrile

Structural Information

Molecular Formula
C12H12ClN3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C=C(C#N)Cl)O
InChI
InChI=1S/C12H12ClN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKey
WCRZXBKHHYFFSJ-IVZWLZJFSA-N
Compound name
2-chloro-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.05164 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05892 163.1
[M+Na]+ 320.04086 174.5
[M-H]- 296.04436 164.5
[M+NH4]+ 315.08546 174.3
[M+K]+ 336.01480 169.1
[M+H-H2O]+ 280.04890 149.6
[M+HCOO]- 342.04984 172.3
[M+CH3COO]- 356.06549 205.5
[M+Na-2H]- 318.02631 162.2
[M]+ 297.05109 158.5
[M]- 297.05219 158.5
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.