CID 91759502

6-bromo-1-(difluoromethyl)-1h-indole

Structural Information

Molecular Formula

C₉H₆BrF₂N

SMILES

C1=CC(=CC2=C1C=CN2C(F)F)Br

InChI

InChI=1S/C9H6BrF2N/c10-7-2-1-6-3-4-13(9(11)12)8(6)5-7/h1-5,9H

InChIKey

BDQRKIYAOICRKF-UHFFFAOYSA-N

Compound name

6-bromo-1-(difluoromethyl)indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 244.96516 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]+	245.97244	144.1
[M+Na]+	267.95438	158.6
[M-H]-	243.95788	148.5
[M+NH4]+	262.99898	167.1
[M+K]+	283.92832	147.0
[M+H-H2O]+	227.96242	142.9
[M+HCOO]-	289.96336	164.1
[M+CH3COO]-	303.97901	159.6
[M+Na-2H]-	265.93983	150.7
[M]+	244.96461	162.1
[M]-	244.96571	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe