CID 45496516

1255716-96-1

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC(=CC=C1)C(C(=O)OC)N

InChI

InChI=1S/C10H13NO2/c1-7-4-3-5-8(6-7)9(11)10(12)13-2/h3-6,9H,11H2,1-2H3

InChIKey

HPQOSIYPZHTTTE-UHFFFAOYSA-N

Compound name

methyl 2-amino-2-(3-methylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	180.10192	138.9
[M+Na]+	202.08386	145.8
[M-H]-	178.08736	142.3
[M+NH4]+	197.12846	158.5
[M+K]+	218.05780	144.7
[M+H-H2O]+	162.09190	132.9
[M+HCOO]-	224.09284	162.2
[M+CH3COO]-	238.10849	183.9
[M+Na-2H]-	200.06931	142.6
[M]+	179.09409	138.6
[M]-	179.09519	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe