CID 3071817

139084-69-8

Structural Information

Molecular Formula
C15H19ClN2O3
SMILES
CN1CCN(CC1)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C15H19ClN2O3/c1-17-6-8-18(9-7-17)13(15(20)21)10-14(19)11-2-4-12(16)5-3-11/h2-5,13H,6-10H2,1H3,(H,20,21)
InChIKey
BHCBJJGOEHGPJQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10843 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11571 168.9
[M+Na]+ 333.09765 173.7
[M-H]- 309.10115 170.5
[M+NH4]+ 328.14225 180.4
[M+K]+ 349.07159 169.3
[M+H-H2O]+ 293.10569 160.8
[M+HCOO]- 355.10663 178.0
[M+CH3COO]- 369.12228 202.1
[M+Na-2H]- 331.08310 168.0
[M]+ 310.10788 167.2
[M]- 310.10898 167.2
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.