CID 18822

6-nitro-3-(4-pyridyl)coumarin

Structural Information

Molecular Formula
C14H8N2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C=C(C(=O)O2)C3=CC=NC=C3
InChI
InChI=1S/C14H8N2O4/c17-14-12(9-3-5-15-6-4-9)8-10-7-11(16(18)19)1-2-13(10)20-14/h1-8H
InChIKey
LJYXKUOCGUAQEH-UHFFFAOYSA-N
Compound name
6-nitro-3-pyridin-4-ylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.0484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.055676 155.2
[M+Na]+ 291.037618 164.1
[M-H]- 267.041124 162.9
[M+NH4]+ 286.082223 168.8
[M+K]+ 307.011558 157.3
[M+H-H2O]+ 251.045660 150.8
[M+HCOO]- 313.046601 178.5
[M+CH3COO]- 327.062251 191.0
[M+Na-2H]- 289.023066 166.3
[M]+ 268.04785142 156.1
[M]- 268.04894858 156.1
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

patents stripe