CID 114525428

1772995-74-0

Structural Information

Molecular Formula

C₁₂H₁₈BrNO

SMILES

CC1=C(C=CC(=C1)Br)OCCCN(C)C

InChI

InChI=1S/C12H18BrNO/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3

InChIKey

KTJZGGACUXUIDA-UHFFFAOYSA-N

Compound name

3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.0572 Da
Monoisotopic Mass: 3.3
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]+	272.064476	154.9
[M+Na]+	294.046418	165.1
[M-H]-	270.049924	162.2
[M+NH4]+	289.091023	175.6
[M+K]+	310.020358	155.0
[M+H-H2O]+	254.054460	153.7
[M+HCOO]-	316.055401	177.4
[M+CH3COO]-	330.071051	202.2
[M+Na-2H]-	292.031866	160.4
[M]+	271.05665142	176.7
[M]-	271.05774858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.