CID 55278372

1391469-05-8

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

C1=CC(=CC=C1[C@@H](CO)N)C(=O)O

InChI

InChI=1S/C9H11NO3/c10-8(5-11)6-1-3-7(4-2-6)9(12)13/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

InChIKey

YAJRZOXNTFDYLP-MRVPVSSYSA-N

Compound name

4-[(1S)-1-amino-2-hydroxyethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 181.0739 Da
Monoisotopic Mass: -2.6
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]+	182.081176	138.1
[M+Na]+	204.063118	144.3
[M-H]-	180.066624	138.7
[M+NH4]+	199.107723	156.0
[M+K]+	220.037058	142.2
[M+H-H2O]+	164.071160	132.5
[M+HCOO]-	226.072101	158.9
[M+CH3COO]-	240.087751	178.7
[M+Na-2H]-	202.048566	141.2
[M]+	181.07335142	135.2
[M]-	181.07444858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.