CID 224506

Nsc13028

Structural Information

Molecular Formula
C17H22ClN3
SMILES
C1CCC(CC1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
InChI
InChI=1S/C17H22ClN3/c18-13-6-7-15-16(8-9-20-17(15)12-13)21-11-10-19-14-4-2-1-3-5-14/h6-9,12,14,19H,1-5,10-11H2,(H,20,21)
InChIKey
IUBMTYVIPGXROV-UHFFFAOYSA-N
Compound name
N'-(7-chloroquinolin-4-yl)-N-cyclohexylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

303.15024 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15752 169.7
[M+Na]+ 326.13946 174.2
[M-H]- 302.14296 174.1
[M+NH4]+ 321.18406 184.2
[M+K]+ 342.11340 167.5
[M+H-H2O]+ 286.14750 160.8
[M+HCOO]- 348.14844 184.6
[M+CH3COO]- 362.16409 179.0
[M+Na-2H]- 324.12491 175.3
[M]+ 303.14969 166.4
[M]- 303.15079 166.4
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