CID 3723934

355421-75-9

Structural Information

Molecular Formula
C22H12BrClN2O4
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H12BrClN2O4/c23-14-3-10-20-18(11-14)19(12-21(25-20)13-1-4-15(24)5-2-13)22(27)30-17-8-6-16(7-9-17)26(28)29/h1-12H
InChIKey
CFMDEOBZJAUEGQ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.9669 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.97418 204.1
[M+Na]+ 504.95612 213.6
[M-H]- 480.95962 215.1
[M+NH4]+ 500.00072 214.5
[M+K]+ 520.93006 197.0
[M+H-H2O]+ 464.96416 204.4
[M+HCOO]- 526.96510 218.2
[M+CH3COO]- 540.98075 224.1
[M+Na-2H]- 502.94157 209.8
[M]+ 481.96635 225.3
[M]- 481.96745 225.3
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

No patent data available for this compound.