CID 145999762

5-(hydroxymethyl)-3-[5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-prop-2-ynyl-3h-pyridine-2,6-dione

Structural Information

Molecular Formula
C14H17NO5
SMILES
C#CCN1C(=O)C(C=C(C1=O)CO)C2CCC(O2)CO
InChI
InChI=1S/C14H17NO5/c1-2-5-15-13(18)9(7-16)6-11(14(15)19)12-4-3-10(8-17)20-12/h1,6,10-12,16-17H,3-5,7-8H2
InChIKey
WDPCVVFDEVWWFO-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-3-[5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-ynyl-3H-pyridine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 158.6
[M+Na]+ 302.099918 167.8
[M-H]- 278.103424 159.9
[M+NH4]+ 297.144523 170.9
[M+K]+ 318.073858 163.4
[M+H-H2O]+ 262.107960 146.2
[M+HCOO]- 324.108901 169.2
[M+CH3COO]- 338.124551 201.3
[M+Na-2H]- 300.085366 157.0
[M]+ 279.11015142 152.1
[M]- 279.11124858 152.1
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.