CID 23137481

Tert-butyl 3-amino-5-methoxybenzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)8-5-9(13)7-10(6-8)15-4/h5-7H,13H2,1-4H3

InChIKey

CLWZAYMLLGEZTR-UHFFFAOYSA-N

Compound name

tert-butyl 3-amino-5-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 223.12085 Da
Monoisotopic Mass: 2.0
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]+	224.128126	150.1
[M+Na]+	246.110068	157.8
[M-H]-	222.113574	153.8
[M+NH4]+	241.154673	168.5
[M+K]+	262.084008	156.8
[M+H-H2O]+	206.118110	144.4
[M+HCOO]-	268.119051	172.5
[M+CH3COO]-	282.134701	192.1
[M+Na-2H]-	244.095516	154.2
[M]+	223.12030142	152.5
[M]-	223.12139858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe