CID 5275538

Chembl150266

Structural Information

Molecular Formula
C22H15BrClNO3
SMILES
CC1=CC(=CC2=C1N=C(C=C2C(=O)OCC3=CC=CO3)C4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C22H15BrClNO3/c1-13-9-16(24)10-18-19(22(26)28-12-17-3-2-8-27-17)11-20(25-21(13)18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3
InChIKey
FFOCYOZUAILUNQ-UHFFFAOYSA-N
Compound name
furan-2-ylmethyl 2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

454.99237 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.99965 200.8
[M+Na]+ 477.98159 214.7
[M-H]- 453.98509 213.9
[M+NH4]+ 473.02619 214.8
[M+K]+ 493.95553 202.5
[M+H-H2O]+ 437.98963 198.9
[M+HCOO]- 499.99057 216.1
[M+CH3COO]- 514.00622 213.7
[M+Na-2H]- 475.96704 203.7
[M]+ 454.99182 227.0
[M]- 454.99292 227.0
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

patents stripe