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 197.3
[M+Na]+ 444.07714 204.4
[M-H]- 420.08064 201.4
[M+NH4]+ 439.12174 208.6
[M+K]+ 460.05108 196.1
[M+H-H2O]+ 404.08518 188.4
[M+HCOO]- 466.08612 204.8
[M+CH3COO]- 480.10177 205.2
[M+Na-2H]- 442.06259 200.1
[M]+ 421.08737 203.0
[M]- 421.08847 203.0
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