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

0
Patents

239.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06552 148.1
[M+Na]+ 262.04746 167.4
[M+NH4]+ 257.09206 157.7
[M+K]+ 278.02140 161.4
[M-H]- 238.05096 155.6
[M+Na-2H]- 260.03291 158.1
[M]+ 239.05769 153.3
[M]- 239.05879 153.3
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