CID 5038547

21464-57-3

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCOC(=O)CC(C1=CC=CC=C1C)N

InChI

InChI=1S/C12H17NO2/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8,13H2,1-2H3

InChIKey

MPRYVFLHNZNJLM-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-(2-methylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 207.12593 Da
Monoisotopic Mass: 1.4
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]+	208.13321	148.3
[M+Na]+	230.11515	154.3
[M-H]-	206.11865	151.3
[M+NH4]+	225.15975	166.8
[M+K]+	246.08909	152.7
[M+H-H2O]+	190.12319	141.9
[M+HCOO]-	252.12413	170.9
[M+CH3COO]-	266.13978	189.9
[M+Na-2H]-	228.10060	150.9
[M]+	207.12538	148.7
[M]-	207.12648	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe