CID 114101

Ethyl chloroquine mustard

Structural Information

Molecular Formula
C15H18Cl3N3
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCN(CCCl)CCCl
InChI
InChI=1S/C15H18Cl3N3/c16-4-8-21(9-5-17)10-7-20-14-3-6-19-15-11-12(18)1-2-13(14)15/h1-3,6,11H,4-5,7-10H2,(H,19,20)
InChIKey
WPWQVHVBXLJKAB-UHFFFAOYSA-N
Compound name
N',N'-bis(2-chloroethyl)-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

345.05664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06392 176.5
[M+Na]+ 368.04586 184.0
[M-H]- 344.04936 178.0
[M+NH4]+ 363.09046 191.1
[M+K]+ 384.01980 177.2
[M+H-H2O]+ 328.05390 169.8
[M+HCOO]- 390.05484 184.8
[M+CH3COO]- 404.07049 217.2
[M+Na-2H]- 366.03131 180.6
[M]+ 345.05609 181.8
[M]- 345.05719 181.8
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