CID 45790945

2-bromo-1-(1,1-difluoroethyl)-4-fluorobenzene

Structural Information

Molecular Formula
C8H6BrF3
SMILES
CC(C1=C(C=C(C=C1)F)Br)(F)F
InChI
InChI=1S/C8H6BrF3/c1-8(11,12)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey
IWWXVLPLYCRPJI-UHFFFAOYSA-N
Compound name
2-bromo-1-(1,1-difluoroethyl)-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

237.9605 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.967776 142.1
[M+Na]+ 260.949718 155.5
[M-H]- 236.953224 145.4
[M+NH4]+ 255.994323 163.9
[M+K]+ 276.923658 143.9
[M+H-H2O]+ 220.957760 140.8
[M+HCOO]- 282.958701 159.9
[M+CH3COO]- 296.974351 189.4
[M+Na-2H]- 258.935166 148.9
[M]+ 237.95995142 157.0
[M]- 237.96104858 157.0
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