CID 23533629

3-(trifluoromethyl)oxan-4-one

Structural Information

Molecular Formula
C6H7F3O2
SMILES
C1COCC(C1=O)C(F)(F)F
InChI
InChI=1S/C6H7F3O2/c7-6(8,9)4-3-11-2-1-5(4)10/h4H,1-3H2
InChIKey
OLTKKJJKCDYJFW-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

168.03981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 128.3
[M+Na]+ 191.02903 135.8
[M-H]- 167.03253 128.5
[M+NH4]+ 186.07363 147.4
[M+K]+ 207.00297 135.8
[M+H-H2O]+ 151.03707 121.1
[M+HCOO]- 213.03801 144.5
[M+CH3COO]- 227.05366 175.5
[M+Na-2H]- 189.01448 134.5
[M]+ 168.03926 121.8
[M]- 168.04036 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