CID 21428413

59935-56-7

Structural Information

Molecular Formula

C₈H₄BrF₅O

SMILES

C1=CC(=CC(=C1)Br)OC(C(F)(F)F)(F)F

InChI

InChI=1S/C8H4BrF5O/c9-5-2-1-3-6(4-5)15-8(13,14)7(10,11)12/h1-4H

InChIKey

NTLDIVRYEZEFTO-UHFFFAOYSA-N

Compound name

1-bromo-3-(1,1,2,2,2-pentafluoroethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.93658 Da
Monoisotopic Mass: 4.5
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]+	290.94386	155.0
[M+Na]+	312.92580	167.9
[M-H]-	288.92930	155.6
[M+NH4]+	307.97040	174.3
[M+K]+	328.89974	156.2
[M+H-H2O]+	272.93384	151.8
[M+HCOO]-	334.93478	169.3
[M+CH3COO]-	348.95043	195.4
[M+Na-2H]-	310.91125	161.4
[M]+	289.93603	167.6
[M]-	289.93713	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe