CID 67008033

921195-93-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CO[C@@H](CC1=CC=C(C=C1)N)C(=O)O

InChI

InChI=1S/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey

QLJYLJGYIDIJPT-VIFPVBQESA-N

Compound name

(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 424
Patents: 195.08954 Da
Monoisotopic Mass: 1.0
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]+	196.096816	142.2
[M+Na]+	218.078758	148.4
[M-H]-	194.082264	144.1
[M+NH4]+	213.123363	160.2
[M+K]+	234.052698	146.9
[M+H-H2O]+	178.086800	136.1
[M+HCOO]-	240.087741	164.2
[M+CH3COO]-	254.103391	184.2
[M+Na-2H]-	216.064206	145.3
[M]+	195.08899142	141.5
[M]-	195.09008858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe