CID 275548

4-((benzylamino)methyl)benzoic acid

Structural Information

Molecular Formula

C₁₅H₁₅NO₂

SMILES

C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C15H15NO2/c17-15(18)14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)

InChIKey

XRCNKDDGDMDMDE-UHFFFAOYSA-N

Compound name

4-[(benzylamino)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 241.11028 Da
Monoisotopic Mass: 0.4
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]+	242.117556	154.2
[M+Na]+	264.099498	159.9
[M-H]-	240.103004	159.3
[M+NH4]+	259.144103	170.2
[M+K]+	280.073438	155.8
[M+H-H2O]+	224.107540	146.6
[M+HCOO]-	286.108481	177.4
[M+CH3COO]-	300.124131	192.6
[M+Na-2H]-	262.084946	159.7
[M]+	241.10973142	152.9
[M]-	241.11082858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe