CID 10442275

Methyl 3-(3-aminophenyl)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6,11H2,1H3

InChIKey

PITMSNMLUXCPLM-UHFFFAOYSA-N

Compound name

methyl 3-(3-aminophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 179.09464 Da
Monoisotopic Mass: 1.3
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]+	180.101916	138.6
[M+Na]+	202.083858	145.7
[M-H]-	178.087364	141.9
[M+NH4]+	197.128463	158.3
[M+K]+	218.057798	144.1
[M+H-H2O]+	162.091900	132.5
[M+HCOO]-	224.092841	162.9
[M+CH3COO]-	238.108491	183.0
[M+Na-2H]-	200.069306	143.5
[M]+	179.09409142	138.9
[M]-	179.09518858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe