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]+ 280.11798 158.6
[M+Na]+ 302.09992 167.8
[M-H]- 278.10342 159.9
[M+NH4]+ 297.14452 170.9
[M+K]+ 318.07386 163.4
[M+H-H2O]+ 262.10796 146.2
[M+HCOO]- 324.10890 169.2
[M+CH3COO]- 338.12455 201.3
[M+Na-2H]- 300.08537 157.0
[M]+ 279.11015 152.1
[M]- 279.11125 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.