CID 45089772

Tert-butyl 4-amino-2-methylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,13H2,1-4H3

InChIKey

BURPOKPTYKVJAT-UHFFFAOYSA-N

Compound name

tert-butyl 4-amino-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 207.12593 Da
Monoisotopic Mass: 2.4
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	147.5
[M+Na]+	230.11515	158.6
[M+NH4]+	225.15975	154.9
[M+K]+	246.08909	153.8
[M-H]-	206.11865	148.9
[M+Na-2H]-	228.10060	152.8
[M]+	207.12538	149.4
[M]-	207.12648	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe