CID 2929506

Tcmdc-123537

Structural Information

Molecular Formula
C25H21ClN2O2
SMILES
C1=CC=C(C=C1)CCC(=O)NC(C2=CC=C(C=C2)Cl)C3=C(C4=C(C=CC=N4)C=C3)O
InChI
InChI=1S/C25H21ClN2O2/c26-20-12-9-19(10-13-20)23(28-22(29)15-8-17-5-2-1-3-6-17)21-14-11-18-7-4-16-27-24(18)25(21)30/h1-7,9-14,16,23,30H,8,15H2,(H,28,29)
InChIKey
YBGYATYBQKVXTK-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

416.12915 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13643 199.0
[M+Na]+ 439.11837 204.9
[M-H]- 415.12187 206.0
[M+NH4]+ 434.16297 207.9
[M+K]+ 455.09231 196.8
[M+H-H2O]+ 399.12641 188.5
[M+HCOO]- 461.12735 212.6
[M+CH3COO]- 475.14300 207.0
[M+Na-2H]- 437.10382 202.1
[M]+ 416.12860 200.3
[M]- 416.12970 200.3
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