CID 22358188

3-(2,2,2-trifluoroacetyl)oxan-4-one

Structural Information

Molecular Formula
C7H7F3O3
SMILES
C1COCC(C1=O)C(=O)C(F)(F)F
InChI
InChI=1S/C7H7F3O3/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h4H,1-3H2
InChIKey
GHXRMWZXTQUELM-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroacetyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

196.03473 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04201 134.3
[M+Na]+ 219.02395 141.3
[M-H]- 195.02745 134.3
[M+NH4]+ 214.06855 152.1
[M+K]+ 234.99789 141.5
[M+H-H2O]+ 179.03199 126.9
[M+HCOO]- 241.03293 149.6
[M+CH3COO]- 255.04858 180.6
[M+Na-2H]- 217.00940 138.8
[M]+ 196.03418 128.3
[M]- 196.03528 128.3
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

patents stripe