CID 91853

56425-85-5

Structural Information

Molecular Formula
C8H4BrF5O
SMILES
C1=CC(=CC=C1OC(C(F)(F)F)(F)F)Br
InChI
InChI=1S/C8H4BrF5O/c9-5-1-3-6(4-2-5)15-8(13,14)7(10,11)12/h1-4H
InChIKey
BGNSROFPLXZBJD-UHFFFAOYSA-N
Compound name
1-bromo-4-(1,1,2,2,2-pentafluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

289.93658 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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