CID 4117657

1-bromo-4-(heptadecafluorooctyl)benzene

Structural Information

Molecular Formula

C₁₄H₄BrF₁₇

SMILES

C1=CC(=CC=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br

InChI

InChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H

InChIKey

XDEOJAJPLXXYKA-UHFFFAOYSA-N

Compound name

1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 573.9225 Da
Monoisotopic Mass: 8.2
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]+	574.929776	231.6
[M+Na]+	596.911718	243.7
[M-H]-	572.915224	220.9
[M+NH4]+	591.956323	238.5
[M+K]+	612.885658	230.3
[M+H-H2O]+	556.919760	219.9
[M+HCOO]-	618.920701	224.0
[M+CH3COO]-	632.936351	243.4
[M+Na-2H]-	594.897166	231.7
[M]+	573.92195142	222.0
[M]-	573.92304858	222.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe