CID 12094941

5-(benzyloxy)-3-bromo-1h-indole

Structural Information

Molecular Formula

C₁₅H₁₂BrNO

SMILES

C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3Br

InChI

InChI=1S/C15H12BrNO/c16-14-9-17-15-7-6-12(8-13(14)15)18-10-11-4-2-1-3-5-11/h1-9,17H,10H2

InChIKey

RGXOJKXWRRGKJN-UHFFFAOYSA-N

Compound name

3-bromo-5-phenylmethoxy-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 301.01022 Da
Monoisotopic Mass: 4.2
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]+	302.01750	161.6
[M+Na]+	323.99944	174.2
[M-H]-	300.00294	169.7
[M+NH4]+	319.04404	181.4
[M+K]+	339.97338	161.4
[M+H-H2O]+	284.00748	161.0
[M+HCOO]-	346.00842	182.7
[M+CH3COO]-	360.02407	176.0
[M+Na-2H]-	321.98489	169.1
[M]+	301.00967	181.4
[M]-	301.01077	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe