CID 165943357

2680542-06-5

Structural Information

Molecular Formula

C₁₂H₁₆BrNO

SMILES

CC(C)CC1C(C2=C(O1)C=C(C=C2)Br)N

InChI

InChI=1S/C12H16BrNO/c1-7(2)5-11-12(14)9-4-3-8(13)6-10(9)15-11/h3-4,6-7,11-12H,5,14H2,1-2H3

InChIKey

AIVQYMSDWZPKMU-UHFFFAOYSA-N

Compound name

6-bromo-2-(2-methylpropyl)-2,3-dihydro-1-benzofuran-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.04153 Da
Monoisotopic Mass: 3.0
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]+	270.048806	159.7
[M+Na]+	292.030748	170.7
[M-H]-	268.034254	167.0
[M+NH4]+	287.075353	181.2
[M+K]+	308.004688	160.2
[M+H-H2O]+	252.038790	159.6
[M+HCOO]-	314.039731	178.5
[M+CH3COO]-	328.055381	198.0
[M+Na-2H]-	290.016196	163.3
[M]+	269.04098142	177.9
[M]-	269.04207858	177.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.