CID 512166

Schembl9085796

Structural Information

Molecular Formula
C12H14N2O4
SMILES
C#CC1=CN(C(=O)NC1=O)C[C@@]2(C[C@H]2CO)CO
InChI
InChI=1S/C12H14N2O4/c1-2-8-4-14(11(18)13-10(8)17)6-12(7-16)3-9(12)5-15/h1,4,9,15-16H,3,5-7H2,(H,13,17,18)/t9-,12-/m0/s1
InChIKey
DTSHCWVQXCXVIX-CABZTGNLSA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

250.09535 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 154.8
[M+Na]+ 273.08457 171.9
[M-H]- 249.08807 156.8
[M+NH4]+ 268.12917 165.4
[M+K]+ 289.05851 162.6
[M+H-H2O]+ 233.09261 145.5
[M+HCOO]- 295.09355 169.1
[M+CH3COO]- 309.10920 196.6
[M+Na-2H]- 271.07002 159.2
[M]+ 250.09480 154.2
[M]- 250.09590 154.2
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.