CID 97781

Methyl 3-(benzylamino)-2-methylpropanoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(CNCC1=CC=CC=C1)C(=O)OC

InChI

InChI=1S/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3

InChIKey

AMFQVMBTZNGVDU-UHFFFAOYSA-N

Compound name

methyl 3-(benzylamino)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 207.12593 Da
Monoisotopic Mass: 1.7
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]+	208.133206	148.3
[M+Na]+	230.115148	153.3
[M-H]-	206.118654	151.4
[M+NH4]+	225.159753	166.7
[M+K]+	246.089088	152.0
[M+H-H2O]+	190.123190	141.6
[M+HCOO]-	252.124131	171.5
[M+CH3COO]-	266.139781	189.4
[M+Na-2H]-	228.100596	152.6
[M]+	207.12538142	149.3
[M]-	207.12647858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe