CID 15103325

99075-24-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1=CC(=CC=C1CCN)CC(=O)O

InChI

InChI=1S/C10H13NO2/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h1-4H,5-7,11H2,(H,12,13)

InChIKey

YNRWSYQPUZZUGC-UHFFFAOYSA-N

Compound name

2-[4-(2-aminoethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 179.09464 Da
Monoisotopic Mass: -1.5
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]+	180.101916	138.9
[M+Na]+	202.083858	145.5
[M-H]-	178.087364	140.7
[M+NH4]+	197.128463	157.7
[M+K]+	218.057798	142.9
[M+H-H2O]+	162.091900	133.0
[M+HCOO]-	224.092841	161.7
[M+CH3COO]-	238.108491	181.1
[M+Na-2H]-	200.069306	143.3
[M]+	179.09409142	137.4
[M]-	179.09518858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe