CID 55278291

1336889-03-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c1-14-10(13)8-4-2-7(3-5-8)9(11)6-12/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1

InChIKey

MFAVCDGFBDRLGW-SECBINFHSA-N

Compound name

methyl 4-[(1S)-1-amino-2-hydroxyethyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 195.08954 Da
Monoisotopic Mass: 0.5
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]+	196.096816	142.4
[M+Na]+	218.078758	148.8
[M-H]-	194.082264	144.4
[M+NH4]+	213.123363	160.6
[M+K]+	234.052698	147.3
[M+H-H2O]+	178.086800	136.4
[M+HCOO]-	240.087741	164.4
[M+CH3COO]-	254.103391	183.5
[M+Na-2H]-	216.064206	145.6
[M]+	195.08899142	141.7
[M]-	195.09008858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe