CID 131727912

958445-54-0

Structural Information

Molecular Formula
C8H4F12O4
SMILES
COC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F
InChI
InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3
InChIKey
VOKIUIIBMBYXNU-UHFFFAOYSA-N
Compound name
methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

50
Patents

391.9918 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.99908 168.2
[M+Na]+ 414.98102 176.9
[M-H]- 390.98452 155.9
[M+NH4]+ 410.02562 160.6
[M+K]+ 430.95496 176.0
[M+H-H2O]+ 374.98906 155.2
[M+HCOO]- 436.99000 168.4
[M+CH3COO]- 451.00565 217.2
[M+Na-2H]- 412.96647 170.4
[M]+ 391.99125 149.5
[M]- 391.99235 149.5
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