CID 34421

Brn 1548656

Structural Information

Molecular Formula
C16H9BrN2O4
SMILES
C1=CC(=CC(=C1)Br)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H9BrN2O4/c17-12-5-1-3-11(9-12)16(20)23-15-13(19(21)22)7-6-10-4-2-8-18-14(10)15/h1-9H
InChIKey
CVUWJOFAONJLNO-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.97458 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.98186 171.9
[M+Na]+ 394.96380 178.0
[M+NH4]+ 390.00840 176.1
[M+K]+ 410.93774 179.3
[M-H]- 370.96730 175.3
[M+Na-2H]- 392.94925 176.9
[M]+ 371.97403 172.6
[M]- 371.97513 172.6
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

patents stripe