CID 5275536

Chembl153564

Structural Information

Molecular Formula
C30H21BrClNO2
SMILES
CC1=CC(=CC2=C1N=C(C=C2C(=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Br)Cl
InChI
InChI=1S/C30H21BrClNO2/c1-19-15-25(32)16-26-27(17-28(33-29(19)26)23-11-13-24(31)14-12-23)30(34)35-18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-17H,18H2,1H3
InChIKey
NJLFIHLPSYNLGF-UHFFFAOYSA-N
Compound name
(4-phenylphenyl)methyl 2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.04443 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.05171 226.7
[M+Na]+ 564.03365 237.2
[M-H]- 540.03715 240.0
[M+NH4]+ 559.07825 235.6
[M+K]+ 580.00759 222.9
[M+H-H2O]+ 524.04169 221.5
[M+HCOO]- 586.04263 238.3
[M+CH3COO]- 600.05828 236.0
[M+Na-2H]- 562.01910 227.9
[M]+ 541.04388 248.4
[M]- 541.04498 248.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.