CID 4769782

106261-48-7

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)

InChIKey

ZJUXJQSYXBYFFO-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 473
Patents: 234.13683 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]+	235.14411	155.1
[M+Na]+	257.12605	167.0
[M+NH4]+	252.17065	162.2
[M+K]+	273.09999	161.0
[M-H]-	233.12955	157.1
[M+Na-2H]-	255.11150	161.0
[M]+	234.13628	157.1
[M]-	234.13738	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe