CID 328151

Nsc305813

Structural Information

Molecular Formula
C21H24ClN3OS
SMILES
CC(CCCN)NC1=CC(=C(C2=C1N=CC=C2)SC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C21H24ClN3OS/c1-14(5-3-11-23)25-18-13-19(26-2)21(17-6-4-12-24-20(17)18)27-16-9-7-15(22)8-10-16/h4,6-10,12-14,25H,3,5,11,23H2,1-2H3
InChIKey
ASBAZZCYURIEJD-UHFFFAOYSA-N
Compound name
4-N-[5-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.13287 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14015 192.8
[M+Na]+ 424.12209 200.1
[M-H]- 400.12559 198.0
[M+NH4]+ 419.16669 204.4
[M+K]+ 440.09603 192.2
[M+H-H2O]+ 384.13013 184.4
[M+HCOO]- 446.13107 204.2
[M+CH3COO]- 460.14672 227.0
[M+Na-2H]- 422.10754 194.1
[M]+ 401.13232 198.2
[M]- 401.13342 198.2
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

No patent data available for this compound.