CID 1402890

214535-51-0

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

C1CN(CCN1CC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C13H18N2O2/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)

InChIKey

FNCALUISHXHMND-UHFFFAOYSA-N

Compound name

2-(4-benzylpiperazin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 234.13683 Da
Monoisotopic Mass: -1.1
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]+	235.14411	155.3
[M+Na]+	257.12605	166.8
[M+NH4]+	252.17065	162.4
[M+K]+	273.09999	160.7
[M-H]-	233.12955	157.2
[M+Na-2H]-	255.11150	161.5
[M]+	234.13628	157.2
[M]-	234.13738	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe