CID 3008899

1-[(2r,5r)-5-(2-chloroethynyl)-5-(hydroxymethyl)-2h-furan-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H11ClN2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](O2)(CO)C#CCl
InChI
InChI=1S/C12H11ClN2O4/c1-8-6-15(11(18)14-10(8)17)9-2-3-12(7-16,19-9)4-5-13/h2-3,6,9,16H,7H2,1H3,(H,14,17,18)/t9-,12-/m1/s1
InChIKey
PXZTYGVGVNADOM-BXKDBHETSA-N
Compound name
1-[(2R,5R)-5-(2-chloroethynyl)-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

282.04074 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.048016 156.3
[M+Na]+ 305.029958 169.7
[M-H]- 281.033464 157.0
[M+NH4]+ 300.074563 169.8
[M+K]+ 321.003898 163.0
[M+H-H2O]+ 265.038000 143.8
[M+HCOO]- 327.038941 165.6
[M+CH3COO]- 341.054591 196.6
[M+Na-2H]- 303.015406 158.6
[M]+ 282.04019142 153.3
[M]- 282.04128858 153.3
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.