CID 11590113

Chembl172924

Structural Information

Molecular Formula
C25H25ClN4O
SMILES
CCN(CC)CC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CN=CC=C4)O
InChI
InChI=1S/C25H25ClN4O/c1-3-30(4-2)16-18-12-20(14-22(25(18)31)17-6-5-10-27-15-17)29-23-9-11-28-24-13-19(26)7-8-21(23)24/h5-15,31H,3-4,16H2,1-2H3,(H,28,29)
InChIKey
INVSNUIOOQTKRO-UHFFFAOYSA-N
Compound name
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)-6-pyridin-3-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

432.1717 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17898 206.4
[M+Na]+ 455.16092 213.7
[M-H]- 431.16442 213.8
[M+NH4]+ 450.20552 214.3
[M+K]+ 471.13486 205.6
[M+H-H2O]+ 415.16896 194.4
[M+HCOO]- 477.16990 221.6
[M+CH3COO]- 491.18555 214.4
[M+Na-2H]- 453.14637 210.1
[M]+ 432.17115 210.0
[M]- 432.17225 210.0
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