CID 207934

Orthopropionic acid, pentafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)

Structural Information

Molecular Formula
C9H11F5O3
SMILES
CCC12OCC(CO1)(CO2)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9H11F5O3/c1-2-7-15-3-6(4-16-7,5-17-7)8(10,11)9(12,13)14/h2-5H2,1H3
InChIKey
MVEILCHVGHQHFT-UHFFFAOYSA-N
Compound name
1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.06284 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.070116 155.0
[M+Na]+ 285.052058 162.1
[M-H]- 261.055564 147.9
[M+NH4]+ 280.096663 175.9
[M+K]+ 301.025998 163.5
[M+H-H2O]+ 245.060100 147.3
[M+HCOO]- 307.061041 156.7
[M+CH3COO]- 321.076691 196.5
[M+Na-2H]- 283.037506 169.9
[M]+ 262.06229142 153.8
[M]- 262.06338858 153.8
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

No patent data available for this compound.