CID 11959031

5-bromo-2-tert-butylaniline

Structural Information

Molecular Formula

C₁₀H₁₄BrN

SMILES

CC(C)(C)C1=C(C=C(C=C1)Br)N

InChI

InChI=1S/C10H14BrN/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6H,12H2,1-3H3

InChIKey

YHMAZMCTRSJZOK-UHFFFAOYSA-N

Compound name

5-bromo-2-tert-butylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.03096 Da
Monoisotopic Mass: 3.6
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]+	228.038236	144.8
[M+Na]+	250.020178	156.4
[M-H]-	226.023684	151.1
[M+NH4]+	245.064783	166.7
[M+K]+	265.994118	144.8
[M+H-H2O]+	210.028220	145.1
[M+HCOO]-	272.029161	165.2
[M+CH3COO]-	286.044811	190.5
[M+Na-2H]-	248.005626	151.6
[M]+	227.03041142	162.0
[M]-	227.03150858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe