CID 121303202

1-(4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
COC1=C(C=CC(=C1)C(=O)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O2/c1-15-7-4-5(2-3-6(7)10)8(14)9(11,12)13/h2-4H,1H3
InChIKey
STOQOONXPXQGTK-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

281.95032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95760 159.9
[M+Na]+ 304.93954 160.9
[M+NH4]+ 299.98414 162.0
[M+K]+ 320.91348 161.3
[M-H]- 280.94304 155.7
[M+Na-2H]- 302.92499 160.4
[M]+ 281.94977 157.5
[M]- 281.95087 157.5
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