CID 3751362

545410-47-7

Structural Information

Molecular Formula
C10H6F6O
SMILES
CC(=O)C1=C(C=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H6F6O/c1-5(17)7-4-6(9(11,12)13)2-3-8(7)10(14,15)16/h2-4H,1H3
InChIKey
ZBIHDCGAPRWDOA-UHFFFAOYSA-N
Compound name
1-[2,5-bis(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

256.0323 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.039576 146.0
[M+Na]+ 279.021518 156.3
[M-H]- 255.025024 142.7
[M+NH4]+ 274.066123 163.2
[M+K]+ 294.995458 152.8
[M+H-H2O]+ 239.029560 136.2
[M+HCOO]- 301.030501 160.1
[M+CH3COO]- 315.046151 195.1
[M+Na-2H]- 277.006966 149.0
[M]+ 256.03175142 138.5
[M]- 256.03284858 138.5
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

patents stripe