CID 3062283

Alpha-(2-(4-chlorophenyl)-2-oxoethyl)-4-(2-hydroxyethyl)-1-piperazineacetic acid

Structural Information

Molecular Formula
C16H21ClN2O4
SMILES
C1CN(CCN1CCO)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C16H21ClN2O4/c17-13-3-1-12(2-4-13)15(21)11-14(16(22)23)19-7-5-18(6-8-19)9-10-20/h1-4,14,20H,5-11H2,(H,22,23)
InChIKey
FEXXRAWQZBGSSL-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.119 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12628 175.9
[M+Na]+ 363.10822 179.6
[M-H]- 339.11172 175.9
[M+NH4]+ 358.15282 185.4
[M+K]+ 379.08216 175.0
[M+H-H2O]+ 323.11626 167.8
[M+HCOO]- 385.11720 183.3
[M+CH3COO]- 399.13285 204.9
[M+Na-2H]- 361.09367 174.2
[M]+ 340.11845 174.2
[M]- 340.11955 174.2
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.