CID 58870404

5,7-dibromo-8-quinolinyl 4-nitrobenzoate

Structural Information

Molecular Formula
C16H8Br2N2O4
SMILES
C1=CC2=C(C(=C(C=C2Br)Br)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N=C1
InChI
InChI=1S/C16H8Br2N2O4/c17-12-8-13(18)15(14-11(12)2-1-7-19-14)24-16(21)9-3-5-10(6-4-9)20(22)23/h1-8H
InChIKey
NWEKQCZNRLVPGM-UHFFFAOYSA-N
Compound name
(5,7-dibromoquinolin-8-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

449.88507 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.89235 177.0
[M+Na]+ 472.87429 185.5
[M-H]- 448.87779 185.6
[M+NH4]+ 467.91889 189.7
[M+K]+ 488.84823 168.1
[M+H-H2O]+ 432.88233 186.0
[M+HCOO]- 494.88327 191.5
[M+CH3COO]- 508.89892 219.8
[M+Na-2H]- 470.85974 183.7
[M]+ 449.88452 212.2
[M]- 449.88562 212.2
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