CID 21459461

1-bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene

Structural Information

Molecular Formula
C9H5BrF6O
SMILES
C1=CC(=CC=C1OC(C(C(F)(F)F)F)(F)F)Br
InChI
InChI=1S/C9H5BrF6O/c10-5-1-3-6(4-2-5)17-9(15,16)7(11)8(12,13)14/h1-4,7H
InChIKey
LSBKOCQVEBDITK-UHFFFAOYSA-N
Compound name
1-bromo-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

321.9428 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.95008 163.8
[M+Na]+ 344.93202 175.9
[M-H]- 320.93552 162.9
[M+NH4]+ 339.97662 181.5
[M+K]+ 360.90596 164.0
[M+H-H2O]+ 304.94006 159.4
[M+HCOO]- 366.94100 175.7
[M+CH3COO]- 380.95665 201.6
[M+Na-2H]- 342.91747 167.7
[M]+ 321.94225 174.7
[M]- 321.94335 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe