CID 21645658

5860-95-7

Structural Information

Molecular Formula
C8H4ClF3O
SMILES
C1=CC=C(C(=C1)C(=O)C(F)(F)F)Cl
InChI
InChI=1S/C8H4ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKey
RAOQEOLDFDHACL-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

207.99028 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.997556 133.4
[M+Na]+ 230.979498 143.7
[M-H]- 206.983004 133.6
[M+NH4]+ 226.024103 153.3
[M+K]+ 246.953438 139.5
[M+H-H2O]+ 190.987540 126.7
[M+HCOO]- 252.988481 148.5
[M+CH3COO]- 267.004131 183.2
[M+Na-2H]- 228.964946 138.8
[M]+ 207.98973142 131.4
[M]- 207.99082858 131.4
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