CID 70179

1,3-butanedione, 4,4,4-trifluoro-1-(2-naphthalenyl)-

Structural Information

Molecular Formula
C14H9F3O2
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKey
WVVLURYIQCXPIV-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1103
Patents

266.05545 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06273 154.4
[M+Na]+ 289.04467 162.7
[M-H]- 265.04817 155.0
[M+NH4]+ 284.08927 171.7
[M+K]+ 305.01861 158.7
[M+H-H2O]+ 249.05271 145.7
[M+HCOO]- 311.05365 171.2
[M+CH3COO]- 325.06930 196.8
[M+Na-2H]- 287.03012 159.0
[M]+ 266.05490 151.4
[M]- 266.05600 151.4
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