CID 2777975

243666-18-4

Structural Information

Molecular Formula
C9H7F3O
SMILES
CCC(=O)C1=C(C=CC(=C1F)F)F
InChI
InChI=1S/C9H7F3O/c1-2-7(13)8-5(10)3-4-6(11)9(8)12/h3-4H,2H2,1H3
InChIKey
LEDVCRMPYBDECF-UHFFFAOYSA-N
Compound name
1-(2,3,6-trifluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.0449 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.052176 131.9
[M+Na]+ 211.034118 142.3
[M-H]- 187.037624 132.5
[M+NH4]+ 206.078723 152.2
[M+K]+ 227.008058 139.6
[M+H-H2O]+ 171.042160 124.2
[M+HCOO]- 233.043101 152.7
[M+CH3COO]- 247.058751 185.1
[M+Na-2H]- 209.019566 135.1
[M]+ 188.04435142 129.5
[M]- 188.04544858 129.5
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

No patent data available for this compound.