CID 4340007

848848-16-8

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CN(C)CC1=C(C=CC(=C1)O)Br

InChI

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

InChIKey

ZOJBOFJPDLZFEG-UHFFFAOYSA-N

Compound name

4-bromo-3-[(dimethylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 229.01022 Da
Monoisotopic Mass: 2.1
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	141.7
[M+Na]+	251.99944	152.8
[M-H]-	228.00294	148.3
[M+NH4]+	247.04404	163.4
[M+K]+	267.97338	142.4
[M+H-H2O]+	212.00748	141.3
[M+HCOO]-	274.00842	163.8
[M+CH3COO]-	288.02407	191.3
[M+Na-2H]-	249.98489	148.4
[M]+	229.00967	160.8
[M]-	229.01077	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe