CID 165916308

1,1,1-trifluorooct-7-yne-2,4-dione

Structural Information

Molecular Formula
C8H7F3O2
SMILES
C#CCCC(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H7F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h1H,3-5H2
InChIKey
ZYFZMTSXJUIOLW-UHFFFAOYSA-N
Compound name
1,1,1-trifluorooct-7-yne-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.03981 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.047086 133.1
[M+Na]+ 215.029028 142.2
[M-H]- 191.032534 129.1
[M+NH4]+ 210.073633 150.2
[M+K]+ 231.002968 140.5
[M+H-H2O]+ 175.037070 120.5
[M+HCOO]- 237.038011 145.7
[M+CH3COO]- 251.053661 191.2
[M+Na-2H]- 213.014476 135.4
[M]+ 192.03926142 125.3
[M]- 192.04035858 125.3
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.