CID 99235

4,4-bis(trifluoromethyl)-2-oxetanone

Structural Information

Molecular Formula
C5H2F6O2
SMILES
C1C(=O)OC1(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C5H2F6O2/c6-4(7,8)3(5(9,10)11)1-2(12)13-3/h1H2
InChIKey
ACSBMCAYILYABW-UHFFFAOYSA-N
Compound name
4,4-bis(trifluoromethyl)oxetan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.9959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.003176 132.4
[M+Na]+ 230.985118 141.7
[M-H]- 206.988624 130.1
[M+NH4]+ 226.029723 145.7
[M+K]+ 246.959058 144.2
[M+H-H2O]+ 190.993160 120.5
[M+HCOO]- 252.994101 145.4
[M+CH3COO]- 267.009751 185.7
[M+Na-2H]- 228.970566 139.3
[M]+ 207.99535142 133.7
[M]- 207.99644858 133.7
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