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]+ 283.04802 156.3
[M+Na]+ 305.02996 169.7
[M-H]- 281.03346 157.0
[M+NH4]+ 300.07456 169.8
[M+K]+ 321.00390 163.0
[M+H-H2O]+ 265.03800 143.8
[M+HCOO]- 327.03894 165.6
[M+CH3COO]- 341.05459 196.6
[M+Na-2H]- 303.01541 158.6
[M]+ 282.04019 153.3
[M]- 282.04129 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.