CID 459701

4-[(7-chloro-4-quinolyl)amino]-2-[(heptylamino)methyl]phenol

Structural Information

Molecular Formula
C23H28ClN3O
SMILES
CCCCCCCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChI
InChI=1S/C23H28ClN3O/c1-2-3-4-5-6-12-25-16-17-14-19(8-10-23(17)28)27-21-11-13-26-22-15-18(24)7-9-20(21)22/h7-11,13-15,25,28H,2-6,12,16H2,1H3,(H,26,27)
InChIKey
ZGJRKQHTGXNJGY-UHFFFAOYSA-N
Compound name
4-[(7-chloroquinolin-4-yl)amino]-2-[(heptylamino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.19208 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19936 197.4
[M+Na]+ 420.18130 203.6
[M-H]- 396.18480 201.3
[M+NH4]+ 415.22590 208.1
[M+K]+ 436.15524 195.0
[M+H-H2O]+ 380.18934 187.9
[M+HCOO]- 442.19028 213.2
[M+CH3COO]- 456.20593 226.8
[M+Na-2H]- 418.16675 201.1
[M]+ 397.19153 200.9
[M]- 397.19263 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.