CID 456259

Schembl24695056

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@](O2)(CO)C#C)O)O
InChI
InChI=1S/C12H14N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-8,10,15-17H,5H2,2H3,(H,13,18,19)/t7-,8-,10+,12+/m0/s1
InChIKey
MFSHZNIFIVZQFD-ZOWUKKRWSA-N
Compound name
1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

282.08517 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 158.0
[M+Na]+ 305.07439 169.8
[M-H]- 281.07789 156.8
[M+NH4]+ 300.11899 169.6
[M+K]+ 321.04833 165.2
[M+H-H2O]+ 265.08243 146.0
[M+HCOO]- 327.08337 167.6
[M+CH3COO]- 341.09902 197.0
[M+Na-2H]- 303.05984 158.2
[M]+ 282.08462 152.4
[M]- 282.08572 152.4
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