CID 162345541

Schembl28671887

Structural Information

Molecular Formula

C₁₆H₂₀BrNO₂

SMILES

CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)Br)O

InChI

InChI=1S/C16H20BrNO2/c1-11(2)18-9-12(19)10-20-16-8-7-15(17)13-5-3-4-6-14(13)16/h3-8,11-12,18-19H,9-10H2,1-2H3

InChIKey

UNBQMZFNTGGICG-UHFFFAOYSA-N

Compound name

1-(4-bromonaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 337.06775 Da
Monoisotopic Mass: 3.7
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]+	338.075026	173.4
[M+Na]+	360.056968	181.5
[M-H]-	336.060474	178.4
[M+NH4]+	355.101573	190.7
[M+K]+	376.030908	169.7
[M+H-H2O]+	320.065010	171.9
[M+HCOO]-	382.065951	190.7
[M+CH3COO]-	396.081601	208.9
[M+Na-2H]-	358.042416	177.6
[M]+	337.06720142	192.5
[M]-	337.06829858	192.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe