CID 14070361

Schembl13309468

Structural Information

Molecular Formula
C19H21ClN2O
SMILES
CC(=O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
InChIKey
SQGNETKFPNXNSE-UHFFFAOYSA-N
Compound name
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.13425 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.141526 177.6
[M+Na]+ 351.123468 182.4
[M-H]- 327.126974 183.0
[M+NH4]+ 346.168073 188.7
[M+K]+ 367.097408 176.2
[M+H-H2O]+ 311.131510 167.1
[M+HCOO]- 373.132451 188.2
[M+CH3COO]- 387.148101 186.3
[M+Na-2H]- 349.108916 178.1
[M]+ 328.13370142 174.7
[M]- 328.13479858 174.7
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