CID 37144

1-(1-naphthyl)-4,4,4-trifluoro-3-trifluoromethyl-2-buten-1-one

Structural Information

Molecular Formula
C15H8F6O
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H8F6O/c16-14(17,18)13(15(19,20)21)8-12(22)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H
InChIKey
PKHVJLVMWILAIX-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-naphthalen-1-yl-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.04794 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.055216 165.3
[M+Na]+ 341.037158 173.9
[M-H]- 317.040664 161.9
[M+NH4]+ 336.081763 180.4
[M+K]+ 357.011098 168.3
[M+H-H2O]+ 301.045200 154.2
[M+HCOO]- 363.046141 176.6
[M+CH3COO]- 377.061791 205.4
[M+Na-2H]- 339.022606 168.1
[M]+ 318.04739142 156.7
[M]- 318.04848858 156.7
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.