CID 104973

Chloroethylclonidine

Structural Information

Molecular Formula
C13H17Cl3N4
SMILES
CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl
InChI
InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)
InChIKey
XFDVJGKSQRUEEM-UHFFFAOYSA-N
Compound name
N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

299
References

285
Patents

334.05188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05916 176.5
[M+Na]+ 357.04110 183.9
[M-H]- 333.04460 178.2
[M+NH4]+ 352.08570 190.2
[M+K]+ 373.01504 177.0
[M+H-H2O]+ 317.04914 168.5
[M+HCOO]- 379.05008 183.3
[M+CH3COO]- 393.06573 210.7
[M+Na-2H]- 355.02655 176.3
[M]+ 334.05133 177.6
[M]- 334.05243 177.6
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