CID 86811117

5-bromo-7-(trifluoromethoxy)-1h-indole

Structural Information

Molecular Formula

C₉H₅BrF₃NO

SMILES

C1=CNC2=C(C=C(C=C21)Br)OC(F)(F)F

InChI

InChI=1S/C9H5BrF3NO/c10-6-3-5-1-2-14-8(5)7(4-6)15-9(11,12)13/h1-4,14H

InChIKey

VPDJCWPXSUDLEC-UHFFFAOYSA-N

Compound name

5-bromo-7-(trifluoromethoxy)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 278.95065 Da
Monoisotopic Mass: 3.9
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]+	279.95793	152.8
[M+Na]+	301.93987	167.5
[M-H]-	277.94337	154.8
[M+NH4]+	296.98447	173.9
[M+K]+	317.91381	154.9
[M+H-H2O]+	261.94791	151.2
[M+HCOO]-	323.94885	169.9
[M+CH3COO]-	337.96450	190.7
[M+Na-2H]-	299.92532	160.0
[M]+	278.95010	169.2
[M]-	278.95120	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe