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

122
Patents

289.93658 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.943856 155.0
[M+Na]+ 312.925798 167.9
[M-H]- 288.929304 155.6
[M+NH4]+ 307.970403 174.3
[M+K]+ 328.899738 156.2
[M+H-H2O]+ 272.933840 151.8
[M+HCOO]- 334.934781 169.3
[M+CH3COO]- 348.950431 195.4
[M+Na-2H]- 310.911246 161.4
[M]+ 289.93603142 167.6
[M]- 289.93712858 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