CID 522825

85068-34-4

Structural Information

Molecular Formula
C11H8F6O
SMILES
CCC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
InChIKey
VLRWCHKOSBUGMB-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

65
Patents

270.04794 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.055216 150.9
[M+Na]+ 293.037158 160.7
[M-H]- 269.040664 147.4
[M+NH4]+ 288.081763 167.5
[M+K]+ 309.011098 157.0
[M+H-H2O]+ 253.045200 140.8
[M+HCOO]- 315.046141 164.6
[M+CH3COO]- 329.061791 198.0
[M+Na-2H]- 291.022606 153.3
[M]+ 270.04739142 143.7
[M]- 270.04848858 143.7
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