CID 99692

65367-85-3

Structural Information

Molecular Formula
C12H14N2O6
SMILES
C#CCOC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H14N2O6/c1-2-3-19-8-5-14(12(18)13-11(8)17)10-4-7(16)9(6-15)20-10/h1,5,7,9-10,15-16H,3-4,6H2,(H,13,17,18)/t7-,9+,10+/m0/s1
InChIKey
GSTKQPVPFHMJNK-FXBDTBDDSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

35
Patents

282.08517 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 156.7
[M+Na]+ 305.07439 167.0
[M-H]- 281.07789 155.8
[M+NH4]+ 300.11899 166.7
[M+K]+ 321.04833 163.2
[M+H-H2O]+ 265.08243 143.0
[M+HCOO]- 327.08337 167.6
[M+CH3COO]- 341.09902 198.0
[M+Na-2H]- 303.05984 156.6
[M]+ 282.08462 151.7
[M]- 282.08572 151.7
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.