CID 3071819

139084-71-2

Structural Information

Molecular Formula
C20H20Cl2N2O3
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C(CC(=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H20Cl2N2O3/c21-15-6-4-14(5-7-15)19(25)13-18(20(26)27)24-10-8-23(9-11-24)17-3-1-2-16(22)12-17/h1-7,12,18H,8-11,13H2,(H,26,27)
InChIKey
RIQZZIITKFLZNA-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.08508 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09236 188.6
[M+Na]+ 429.07430 193.5
[M-H]- 405.07780 192.5
[M+NH4]+ 424.11890 196.4
[M+K]+ 445.04824 186.9
[M+H-H2O]+ 389.08234 179.3
[M+HCOO]- 451.08328 192.3
[M+CH3COO]- 465.09893 218.2
[M+Na-2H]- 427.05975 186.4
[M]+ 406.08453 188.1
[M]- 406.08563 188.1
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.