CID 50997943

58164-14-0

Structural Information

Molecular Formula

C₁₀H₁₄BrN

SMILES

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

InChI

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

InChIKey

MFHJEGCTVQZAGP-UHFFFAOYSA-N

Compound name

2-bromo-5-tert-butylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
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]+	228.03824	144.8
[M+Na]+	250.02018	156.4
[M-H]-	226.02368	151.1
[M+NH4]+	245.06478	166.7
[M+K]+	265.99412	144.8
[M+H-H2O]+	210.02822	145.1
[M+HCOO]-	272.02916	165.2
[M+CH3COO]-	286.04481	190.5
[M+Na-2H]-	248.00563	151.6
[M]+	227.03041	162.0
[M]-	227.03151	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe