CID 28401805

5-bromo-2-isopropoxyaniline

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CC(C)OC1=C(C=C(C=C1)Br)N

InChI

InChI=1S/C9H12BrNO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6H,11H2,1-2H3

InChIKey

ZLBJGAIDWQCWTD-UHFFFAOYSA-N

Compound name

5-bromo-2-propan-2-yloxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.01022 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]+	230.01750	142.8
[M+Na]+	251.99944	153.8
[M-H]-	228.00294	148.8
[M+NH4]+	247.04404	164.2
[M+K]+	267.97338	143.0
[M+H-H2O]+	212.00748	142.3
[M+HCOO]-	274.00842	164.2
[M+CH3COO]-	288.02407	190.6
[M+Na-2H]-	249.98489	148.3
[M]+	229.00967	160.9
[M]-	229.01077	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe