CID 78217

Chloroquine-ethyl phenyl mustard

Structural Information

Molecular Formula
C21H22Cl3N3
SMILES
C1=CC(=CC=C1CCNC2=C3C=CC(=CC3=NC=C2)Cl)N(CCCl)CCCl
InChI
InChI=1S/C21H22Cl3N3/c22-9-13-27(14-10-23)18-4-1-16(2-5-18)7-11-25-20-8-12-26-21-15-17(24)3-6-19(20)21/h1-6,8,12,15H,7,9-11,13-14H2,(H,25,26)
InChIKey
PHUJVYPVOODXKN-UHFFFAOYSA-N
Compound name
N-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-7-chloroquinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

421.08792 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09520 199.9
[M+Na]+ 444.07714 216.2
[M+NH4]+ 439.12174 208.9
[M+K]+ 460.05108 204.0
[M-H]- 420.08064 206.1
[M+Na-2H]- 442.06259 208.6
[M]+ 421.08737 205.1
[M]- 421.08847 205.1
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

patents stripe