CID 507021

(2ez)-3-[(3s,2r,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-2-yl]prop-2-enenitrile

Structural Information

Molecular Formula
C12H13N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C=CC#N)O
InChI
InChI=1S/C12H13N3O4/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(19-10)3-2-4-13/h2-3,6,8-10,16H,5H2,1H3,(H,14,17,18)/t8-,9+,10+/m0/s1
InChIKey
YDSVKUDDDMHPHZ-IVZWLZJFSA-N
Compound name
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

263.0906 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 155.8
[M+Na]+ 286.07982 166.8
[M-H]- 262.08332 157.3
[M+NH4]+ 281.12442 167.6
[M+K]+ 302.05376 162.5
[M+H-H2O]+ 246.08786 141.6
[M+HCOO]- 308.08880 170.1
[M+CH3COO]- 322.10445 201.3
[M+Na-2H]- 284.06527 156.5
[M]+ 263.09005 150.1
[M]- 263.09115 150.1
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.