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

literature stripe

Patent stripe

patents stripe