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

51
Patents

216.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04709 139.4
[M+Na]+ 239.02903 148.1
[M-H]- 215.03253 139.6
[M+NH4]+ 234.07363 158.0
[M+K]+ 255.00297 145.9
[M+H-H2O]+ 199.03707 131.7
[M+HCOO]- 261.03801 157.8
[M+CH3COO]- 275.05366 187.3
[M+Na-2H]- 237.01448 143.1
[M]+ 216.03926 136.2
[M]- 216.04036 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