CID 22291264

Tert-butyl 4-(methylamino)benzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

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

InChIKey

ZCMMQKVHAWGLGE-UHFFFAOYSA-N

Compound name

tert-butyl 4-(methylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 207.12593 Da
Monoisotopic Mass: 2.7
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	147.1
[M+Na]+	230.11515	153.9
[M-H]-	206.11865	150.9
[M+NH4]+	225.15975	166.1
[M+K]+	246.08909	152.6
[M+H-H2O]+	190.12319	141.3
[M+HCOO]-	252.12413	169.8
[M+CH3COO]-	266.13978	189.4
[M+Na-2H]-	228.10060	152.8
[M]+	207.12538	148.6
[M]-	207.12648	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe