CID 172915002

2h,8h-2-oxirane-8-pfudoa

Structural Information

Molecular Formula
C12H3F17O3
SMILES
C(=C(/C(C(C(C(C1C(O1)(C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O
InChI
InChI=1S/C12H3F17O3/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4-7(18,32-4)10(23,24)11(25,26)12(27,28)29/h1,4H,(H,30,31)/b2-1-
InChIKey
IZAYPKWAXSOCAU-UPHRSURJSA-N
Compound name
(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

517.9811 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.988376 173.2
[M+Na]+ 540.970318 182.1
[M-H]- 516.973824 181.7
[M+NH4]+ 536.014923 184.5
[M+K]+ 556.944258 187.8
[M+H-H2O]+ 500.978360 156.9
[M+HCOO]- 562.979301 193.4
[M+CH3COO]- 576.994951 237.4
[M+Na-2H]- 538.955766 175.0
[M]+ 517.98055142 176.0
[M]- 517.98164858 176.0
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

No patent data available for this compound.