CID 4200301

853319-20-7

Structural Information

Molecular Formula
C18H20ClN3O
SMILES
CC1=C(C=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=CC=C3)Cl
InChI
InChI=1S/C18H20ClN3O/c1-14-7-8-15(13-17(14)19)20-18(23)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKey
XYSMGZIKTPWECD-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-4-phenylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1295 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13678 178.4
[M+Na]+ 352.11872 184.2
[M-H]- 328.12222 184.3
[M+NH4]+ 347.16332 189.6
[M+K]+ 368.09266 177.6
[M+H-H2O]+ 312.12676 168.0
[M+HCOO]- 374.12770 191.5
[M+CH3COO]- 388.14335 187.5
[M+Na-2H]- 350.10417 180.4
[M]+ 329.12895 175.5
[M]- 329.13005 175.5
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

No patent data available for this compound.