CID 5270497

5-ethynyl-1-[(1r,4r)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H14N2O4
SMILES
C#CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](C(C2)O)CO
InChI
InChI=1S/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10?/m1/s1
InChIKey
OFNUFFYMOSNFTB-MGRQHWMJSA-N
Compound name
5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.09535 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 154.9
[M+Na]+ 273.08457 165.6
[M-H]- 249.08807 153.7
[M+NH4]+ 268.12917 167.5
[M+K]+ 289.05851 159.5
[M+H-H2O]+ 233.09261 141.8
[M+HCOO]- 295.09355 166.3
[M+CH3COO]- 309.10920 193.6
[M+Na-2H]- 271.07002 153.7
[M]+ 250.09480 146.8
[M]- 250.09590 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.