CID 3071818

139084-70-1

Structural Information

Molecular Formula
C20H21ClN2O3
SMILES
C1CN(CCN1C2=CC=CC=C2)C(CC(=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H21ClN2O3/c21-16-8-6-15(7-9-16)19(24)14-18(20(25)26)23-12-10-22(11-13-23)17-4-2-1-3-5-17/h1-9,18H,10-14H2,(H,25,26)
InChIKey
PWJZQCIJPXYEHJ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.12408 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13136 185.1
[M+Na]+ 395.11330 188.7
[M-H]- 371.11680 189.3
[M+NH4]+ 390.15790 193.3
[M+K]+ 411.08724 182.9
[M+H-H2O]+ 355.12134 175.0
[M+HCOO]- 417.12228 193.6
[M+CH3COO]- 431.13793 213.0
[M+Na-2H]- 393.09875 184.1
[M]+ 372.12353 182.6
[M]- 372.12463 182.6
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.