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]+ 319.05522 165.3
[M+Na]+ 341.03716 173.9
[M-H]- 317.04066 161.9
[M+NH4]+ 336.08176 180.4
[M+K]+ 357.01110 168.3
[M+H-H2O]+ 301.04520 154.2
[M+HCOO]- 363.04614 176.6
[M+CH3COO]- 377.06179 205.4
[M+Na-2H]- 339.02261 168.1
[M]+ 318.04739 156.7
[M]- 318.04849 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.