CID 1921909

355421-44-2

Structural Information

Molecular Formula
C25H17BrN2O5
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H17BrN2O5/c1-15-7-8-17(11-23(15)28(31)32)24(29)14-33-25(30)20-13-22(16-5-3-2-4-6-16)27-21-10-9-18(26)12-19(20)21/h2-13H,14H2,1H3
InChIKey
DXEPAMNJCDHQDC-UHFFFAOYSA-N
Compound name
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.03207 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.03935 213.0
[M+Na]+ 527.02129 219.9
[M-H]- 503.02479 223.8
[M+NH4]+ 522.06589 221.2
[M+K]+ 542.99523 204.8
[M+H-H2O]+ 487.02933 211.9
[M+HCOO]- 549.03027 229.7
[M+CH3COO]- 563.04592 230.9
[M+Na-2H]- 525.00674 216.8
[M]+ 504.03152 232.5
[M]- 504.03262 232.5
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.