CID 10855814

2-(trifluoromethyl)-4h-pyran-4-one

Structural Information

Molecular Formula
C6H3F3O2
SMILES
C1=COC(=CC1=O)C(F)(F)F
InChI
InChI=1S/C6H3F3O2/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H
InChIKey
VGHCSARTLMMHGM-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

164.00851 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.01579 122.8
[M+Na]+ 186.99773 133.5
[M-H]- 163.00123 124.1
[M+NH4]+ 182.04233 142.5
[M+K]+ 202.97167 132.9
[M+H-H2O]+ 147.00577 115.6
[M+HCOO]- 209.00671 143.4
[M+CH3COO]- 223.02236 174.5
[M+Na-2H]- 184.98318 132.0
[M]+ 164.00796 120.7
[M]- 164.00906 120.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe