CID 12568271

1187930-54-6

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CC(C1=CC=C(C=C1)C(=O)O)N

InChI

InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)

InChIKey

NDMBVGSUFFPAFE-UHFFFAOYSA-N

Compound name

4-(1-aminoethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 323
Patents: 165.07898 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]+	166.08626	134.8
[M+Na]+	188.06820	145.4
[M+NH4]+	183.11280	142.3
[M+K]+	204.04214	141.1
[M-H]-	164.07170	136.1
[M+Na-2H]-	186.05365	140.2
[M]+	165.07843	136.4
[M]-	165.07953	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe