CID 358616

1-(2-bromophenyl)-2,2,2-trifluoroethanone

Structural Information

Molecular Formula
C8H4BrF3O
SMILES
C1=CC=C(C(=C1)C(=O)C(F)(F)F)Br
InChI
InChI=1S/C8H4BrF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKey
VNAWTGXXPNWISR-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

251.93976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94704 144.5
[M+Na]+ 274.92898 157.0
[M-H]- 250.93248 147.5
[M+NH4]+ 269.97358 165.3
[M+K]+ 290.90292 145.7
[M+H-H2O]+ 234.93702 142.9
[M+HCOO]- 296.93796 161.8
[M+CH3COO]- 310.95361 189.5
[M+Na-2H]- 272.91443 150.8
[M]+ 251.93921 159.1
[M]- 251.94031 159.1
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