CID 22622505

4-bromo-2-[(ethylamino)methyl]phenol

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CCNCC1=C(C=CC(=C1)Br)O

InChI

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

InChIKey

IHDCKEKALDGXGZ-UHFFFAOYSA-N

Compound name

4-bromo-2-(ethylaminomethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 229.01022 Da
Monoisotopic Mass: 2.3
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	141.9
[M+Na]+	251.99944	152.7
[M-H]-	228.00294	147.0
[M+NH4]+	247.04404	162.9
[M+K]+	267.97338	141.0
[M+H-H2O]+	212.00748	141.6
[M+HCOO]-	274.00842	163.4
[M+CH3COO]-	288.02407	188.0
[M+Na-2H]-	249.98489	149.2
[M]+	229.00967	159.8
[M]-	229.01077	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe