CID 69559593

2-(trifluoromethyl)oxan-4-one

Structural Information

Molecular Formula
C6H7F3O2
SMILES
C1COC(CC1=O)C(F)(F)F
InChI
InChI=1S/C6H7F3O2/c7-6(8,9)5-3-4(10)1-2-11-5/h5H,1-3H2
InChIKey
OQLYSQBILYSDQN-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

168.03981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.047086 128.3
[M+Na]+ 191.029028 135.8
[M-H]- 167.032534 128.5
[M+NH4]+ 186.073633 147.4
[M+K]+ 207.002968 135.8
[M+H-H2O]+ 151.037070 121.1
[M+HCOO]- 213.038011 144.5
[M+CH3COO]- 227.053661 175.5
[M+Na-2H]- 189.014476 134.5
[M]+ 168.03926142 121.8
[M]- 168.04035858 121.8
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

patents stripe