CID 34420

Brn 1548658

Structural Information

Molecular Formula
C16H9BrN2O4
SMILES
C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Br)N=C1
InChI
InChI=1S/C16H9BrN2O4/c17-12-6-3-11(4-7-12)16(20)23-15-13(19(21)22)8-5-10-2-1-9-18-14(10)15/h1-9H
InChIKey
MYXVDQGMVAWSPL-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-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 175.1
[M+Na]+ 394.96380 184.6
[M-H]- 370.96730 183.8
[M+NH4]+ 390.00840 189.3
[M+K]+ 410.93774 169.7
[M+H-H2O]+ 354.97184 176.4
[M+HCOO]- 416.97278 194.9
[M+CH3COO]- 430.98843 205.6
[M+Na-2H]- 392.94925 183.6
[M]+ 371.97403 194.3
[M]- 371.97513 194.3
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