CID 479122

(4-chloro-benzyl)-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine

Structural Information

Molecular Formula
C18H22ClN3
SMILES
CN1CCN(CC1)C2=CC=CC(=C2)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H22ClN3/c1-21-9-11-22(12-10-21)18-4-2-3-17(13-18)20-14-15-5-7-16(19)8-6-15/h2-8,13,20H,9-12,14H2,1H3
InChIKey
PREMPCLCUBZKTQ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.15024 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15752 176.0
[M+Na]+ 338.13946 181.7
[M-H]- 314.14296 181.6
[M+NH4]+ 333.18406 187.8
[M+K]+ 354.11340 174.6
[M+H-H2O]+ 298.14750 165.4
[M+HCOO]- 360.14844 189.6
[M+CH3COO]- 374.16409 185.2
[M+Na-2H]- 336.12491 179.0
[M]+ 315.14969 173.1
[M]- 315.15079 173.1
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

No patent data available for this compound.