CID 21505793

Methyl 3-(3-amino-4-hydroxyphenyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

COC(=O)CCC1=CC(=C(C=C1)O)N

InChI

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

InChIKey

FCMPROFHPJZWKV-UHFFFAOYSA-N

Compound name

methyl 3-(3-amino-4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 195.08954 Da
Monoisotopic Mass: 0.9
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	141.7
[M+Na]+	218.078758	149.2
[M-H]-	194.082264	143.9
[M+NH4]+	213.123363	160.2
[M+K]+	234.052698	147.2
[M+H-H2O]+	178.086800	135.8
[M+HCOO]-	240.087741	164.7
[M+CH3COO]-	254.103391	183.8
[M+Na-2H]-	216.064206	145.4
[M]+	195.08899142	141.9
[M]-	195.09008858	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe