CID 83822

Chloroquin mustard

Structural Information

Molecular Formula
C18H24Cl3N3
SMILES
CC(CCCN(CCCl)CCCl)NC1=C2C=CC(=CC2=NC=C1)Cl
InChI
InChI=1S/C18H24Cl3N3/c1-14(3-2-10-24(11-7-19)12-8-20)23-17-6-9-22-18-13-15(21)4-5-16(17)18/h4-6,9,13-14H,2-3,7-8,10-12H2,1H3,(H,22,23)
InChIKey
OXCSNJULRYCPDZ-UHFFFAOYSA-N
Compound name
1-N,1-N-bis(2-chloroethyl)-4-N-(7-chloroquinolin-4-yl)pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

387.10358 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11086 189.5
[M+Na]+ 410.09280 195.5
[M-H]- 386.09630 190.7
[M+NH4]+ 405.13740 202.4
[M+K]+ 426.06674 188.5
[M+H-H2O]+ 370.10084 182.5
[M+HCOO]- 432.10178 196.0
[M+CH3COO]- 446.11743 226.4
[M+Na-2H]- 408.07825 191.1
[M]+ 387.10303 195.4
[M]- 387.10413 195.4
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