CID 19851353

Tert-butyl 3-(aminomethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

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

InChIKey

HALKLPHYNWBHPB-UHFFFAOYSA-N

Compound name

tert-butyl 3-(aminomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 207.12593 Da
Monoisotopic Mass: 1.6
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	147.8
[M+Na]+	230.11515	158.5
[M+NH4]+	225.15975	155.1
[M+K]+	246.08909	153.5
[M-H]-	206.11865	149.1
[M+Na-2H]-	228.10060	153.3
[M]+	207.12538	149.6
[M]-	207.12648	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe