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

literature stripe

Patent stripe

patents stripe