CID 54027350

Tert-butyl 2-(aminomethyl)benzoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1CN

InChI

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

InChIKey

LDDFOBAKMGVHTC-UHFFFAOYSA-N

Compound name

tert-butyl 2-(aminomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
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	147.7
[M+Na]+	230.11515	154.5
[M-H]-	206.11865	151.0
[M+NH4]+	225.15975	166.5
[M+K]+	246.08909	152.9
[M+H-H2O]+	190.12319	142.0
[M+HCOO]-	252.12413	169.8
[M+CH3COO]-	266.13978	188.7
[M+Na-2H]-	228.10060	152.3
[M]+	207.12538	148.3
[M]-	207.12648	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe