CID 44571

Brofaromine

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₂

SMILES

COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br

InChI

InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3

InChIKey

WZXHSWVDAYOFPE-UHFFFAOYSA-N

Compound name

4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 140
References: 3599
Patents: 309.03644 Da
Monoisotopic Mass: 3.1
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]+	310.043716	165.3
[M+Na]+	332.025658	176.2
[M-H]-	308.029164	173.3
[M+NH4]+	327.070263	183.5
[M+K]+	347.999598	165.5
[M+H-H2O]+	292.033700	164.8
[M+HCOO]-	354.034641	181.8
[M+CH3COO]-	368.050291	178.7
[M+Na-2H]-	330.011106	170.3
[M]+	309.03589142	183.1
[M]-	309.03698858	183.1

Literature stripe

literature stripe

Patent stripe

patents stripe