CID 858175

397863-68-2

Structural Information

Molecular Formula
C18H20ClN3O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H20ClN3O/c19-16-7-4-8-17(13-16)20-18(23)22-11-9-21(10-12-22)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,23)
InChIKey
JSOHNHBDVGATFA-UHFFFAOYSA-N
Compound name
4-benzyl-N-(3-chlorophenyl)piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

329.1295 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.136776 177.8
[M+Na]+ 352.118718 182.6
[M-H]- 328.122224 183.3
[M+NH4]+ 347.163323 188.6
[M+K]+ 368.092658 176.0
[M+H-H2O]+ 312.126760 167.1
[M+HCOO]- 374.127701 190.8
[M+CH3COO]- 388.143351 186.5
[M+Na-2H]- 350.104166 180.5
[M]+ 329.12895142 174.5
[M]- 329.13004858 174.5
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.