CID 369623

Nsc641536

Structural Information

Molecular Formula
C23H24ClN3O2
SMILES
CCOC(=O)C1=C(C2=C(C=CC(=C2)Cl)N=C1CN3CCNCC3)C4=CC=CC=C4
InChI
InChI=1S/C23H24ClN3O2/c1-2-29-23(28)22-20(15-27-12-10-25-11-13-27)26-19-9-8-17(24)14-18(19)21(22)16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3
InChIKey
ZMUYHDADZJBKGT-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-4-phenyl-2-(piperazin-1-ylmethyl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

409.1557 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16298 199.4
[M+Na]+ 432.14492 205.1
[M-H]- 408.14842 203.0
[M+NH4]+ 427.18952 206.1
[M+K]+ 448.11886 196.7
[M+H-H2O]+ 392.15296 187.1
[M+HCOO]- 454.15390 206.4
[M+CH3COO]- 468.16955 205.9
[M+Na-2H]- 430.13037 200.1
[M]+ 409.15515 197.9
[M]- 409.15625 197.9
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