CID 137940047

Tert-butyl 2-(3-amino-5-bromophenyl)acetate

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

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

InChI

InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)6-8-4-9(13)7-10(14)5-8/h4-5,7H,6,14H2,1-3H3

InChIKey

ZXFMPUFASGXKLI-UHFFFAOYSA-N

Compound name

tert-butyl 2-(3-amino-5-bromophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.03644 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]+	286.043716	158.6
[M+Na]+	308.025658	169.1
[M-H]-	284.029164	164.4
[M+NH4]+	303.070263	177.9
[M+K]+	323.999598	157.9
[M+H-H2O]+	268.033700	158.0
[M+HCOO]-	330.034641	177.9
[M+CH3COO]-	344.050291	199.3
[M+Na-2H]-	306.011106	163.2
[M]+	285.03589142	177.7
[M]-	285.03698858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.