CID 13731

Coumarin, 3-(3-pyridyl)-, n-oxide

Structural Information

Molecular Formula
C14H9NO3
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=C[N+](=CC=C3)[O-]
InChI
InChI=1S/C14H9NO3/c16-14-12(11-5-3-7-15(17)9-11)8-10-4-1-2-6-13(10)18-14/h1-9H
InChIKey
JQUCVNISFSPHEZ-UHFFFAOYSA-N
Compound name
3-(1-oxidopyridin-1-ium-3-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.065516 149.7
[M+Na]+ 262.047458 159.5
[M-H]- 238.050964 156.2
[M+NH4]+ 257.092063 164.5
[M+K]+ 278.021398 151.4
[M+H-H2O]+ 222.055500 146.1
[M+HCOO]- 284.056441 171.2
[M+CH3COO]- 298.072091 181.7
[M+Na-2H]- 260.032906 160.8
[M]+ 239.05769142 149.5
[M]- 239.05878858 149.5
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

patents stripe