CID 2760288

845823-12-3

Structural Information

Molecular Formula
C8H3F5O
SMILES
C1=C(C=C(C=C1F)F)C(=O)C(F)(F)F
InChI
InChI=1S/C8H3F5O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
InChIKey
VPJBBHOADBTNFQ-UHFFFAOYSA-N
Compound name
1-(3,5-difluorophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

210.0104 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01768 133.8
[M+Na]+ 232.99962 144.3
[M-H]- 209.00312 131.8
[M+NH4]+ 228.04422 152.8
[M+K]+ 248.97356 141.3
[M+H-H2O]+ 193.00766 124.7
[M+HCOO]- 255.00860 151.2
[M+CH3COO]- 269.02425 186.3
[M+Na-2H]- 230.98507 137.7
[M]+ 210.00985 127.5
[M]- 210.01095 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe