CID 49591

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

Structural Information

Molecular Formula
C14H8BrNO2
SMILES
C1=CC2=C(C=C1Br)C=C(C(=O)O2)C3=CC=NC=C3
InChI
InChI=1S/C14H8BrNO2/c15-11-1-2-13-10(7-11)8-12(14(17)18-13)9-3-5-16-6-4-9/h1-8H
InChIKey
GGVUGCIQDIGPSB-UHFFFAOYSA-N
Compound name
6-bromo-3-pyridin-4-ylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.97385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.98113 156.9
[M+Na]+ 323.96307 170.3
[M-H]- 299.96657 166.9
[M+NH4]+ 319.00767 174.3
[M+K]+ 339.93701 159.7
[M+H-H2O]+ 283.97111 155.6
[M+HCOO]- 345.97205 176.9
[M+CH3COO]- 359.98770 171.9
[M+Na-2H]- 321.94852 167.1
[M]+ 300.97330 177.6
[M]- 300.97440 177.6
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.