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]+ 193.04709 133.1
[M+Na]+ 215.02903 142.2
[M-H]- 191.03253 129.1
[M+NH4]+ 210.07363 150.2
[M+K]+ 231.00297 140.5
[M+H-H2O]+ 175.03707 120.5
[M+HCOO]- 237.03801 145.7
[M+CH3COO]- 251.05366 191.2
[M+Na-2H]- 213.01448 135.4
[M]+ 192.03926 125.3
[M]- 192.04036 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.