CID 25063264

113740-61-7

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂O₂

SMILES

C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)

InChIKey

NBQBQRKLQXVPIS-UHFFFAOYSA-N

Compound name

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 344.12915 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	345.13643	180.0
[M+Na]+	367.11837	184.2
[M-H]-	343.12187	184.1
[M+NH4]+	362.16297	189.6
[M+K]+	383.09231	177.8
[M+H-H2O]+	327.12641	169.8
[M+HCOO]-	389.12735	189.4
[M+CH3COO]-	403.14300	187.9
[M+Na-2H]-	365.10382	180.3
[M]+	344.12860	176.9
[M]-	344.12970	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe