CID 145999206

5-ethynyl-3-[5-(hydroxymethyl)tetrahydrofuran-2-yl]-3h-pyridine-2,6-dione

Structural Information

Molecular Formula
C12H13NO4
SMILES
C#CC1=CC(C(=O)NC1=O)C2CCC(O2)CO
InChI
InChI=1S/C12H13NO4/c1-2-7-5-9(12(16)13-11(7)15)10-4-3-8(6-14)17-10/h1,5,8-10,14H,3-4,6H2,(H,13,15,16)
InChIKey
ATVFCORDDHZLBR-UHFFFAOYSA-N
Compound name
5-ethynyl-3-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08446 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 149.5
[M+Na]+ 258.07368 158.9
[M-H]- 234.07718 150.7
[M+NH4]+ 253.11828 163.2
[M+K]+ 274.04762 154.1
[M+H-H2O]+ 218.08172 137.2
[M+HCOO]- 280.08266 160.4
[M+CH3COO]- 294.09831 192.6
[M+Na-2H]- 256.05913 149.1
[M]+ 235.08391 140.6
[M]- 235.08501 140.6
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.