CID 217831

Brn 2381646

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

CC(C1=CC=C(C=C1)NCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C16H17NO2/c1-12(16(18)19)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,18,19)

InChIKey

ZCEHTVNVKMNTFS-UHFFFAOYSA-N

Compound name

2-[4-(benzylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 255.12593 Da
Monoisotopic Mass: 3.4
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]+	256.133206	159.1
[M+Na]+	278.115148	164.1
[M-H]-	254.118654	164.1
[M+NH4]+	273.159753	174.5
[M+K]+	294.089088	160.3
[M+H-H2O]+	238.123190	151.4
[M+HCOO]-	300.124131	181.0
[M+CH3COO]-	314.139781	196.5
[M+Na-2H]-	276.100596	162.9
[M]+	255.12538142	157.6
[M]-	255.12647858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe