CID 95478

Desethylchloroquine

Structural Information

Molecular Formula
C16H22ClN3
SMILES
CCNCCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
InChI
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)
InChIKey
MCYUUUTUAAGOOT-UHFFFAOYSA-N
Compound name
4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

130
References

189
Patents

291.15024 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.157516 169.2
[M+Na]+ 314.139458 175.6
[M-H]- 290.142964 171.5
[M+NH4]+ 309.184063 185.0
[M+K]+ 330.113398 169.7
[M+H-H2O]+ 274.147500 161.6
[M+HCOO]- 336.148441 186.4
[M+CH3COO]- 350.164091 209.0
[M+Na-2H]- 312.124906 174.5
[M]+ 291.14969142 171.7
[M]- 291.15078858 171.7
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