CID 2777681

10557-13-8

Structural Information

Molecular Formula
C10H7F3O2
SMILES
CC(=O)C(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C10H7F3O2/c1-6(14)9(15)7-2-4-8(5-3-7)10(11,12)13/h2-5H,1H3
InChIKey
FAKCECCBNBDCNE-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

216.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.047086 139.4
[M+Na]+ 239.029028 148.1
[M-H]- 215.032534 139.6
[M+NH4]+ 234.073633 158.0
[M+K]+ 255.002968 145.9
[M+H-H2O]+ 199.037070 131.7
[M+HCOO]- 261.038011 157.8
[M+CH3COO]- 275.053661 187.3
[M+Na-2H]- 237.014476 143.1
[M]+ 216.03926142 136.2
[M]- 216.04035858 136.2
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