CID 121404

1205-05-6

Structural Information

Molecular Formula

C₁₂H₁₈BrN

SMILES

CCN(CC)CC(C1=CC=CC=C1)Br

InChI

InChI=1S/C12H18BrN/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChIKey

CFSKIMDVGXDGTI-UHFFFAOYSA-N

Compound name

2-bromo-N,N-diethyl-2-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 255.06226 Da
Monoisotopic Mass: 3.5
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]+	256.06954	154.1
[M+Na]+	278.05148	162.4
[M-H]-	254.05498	160.8
[M+NH4]+	273.09608	174.8
[M+K]+	294.02542	152.2
[M+H-H2O]+	238.05952	152.9
[M+HCOO]-	300.06046	175.4
[M+CH3COO]-	314.07611	199.1
[M+Na-2H]-	276.03693	159.7
[M]+	255.06171	173.3
[M]-	255.06281	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe