CID 2776316

4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C12H3F17O4
SMILES
C(=CC(=O)OC(C(C(C(C(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/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)
InChIKey
BUEDFFYOKTZGSS-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

533.976 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.98328 163.2
[M+Na]+ 556.96522 163.2
[M+NH4]+ 552.00982 162.9
[M+K]+ 572.93916 163.5
[M-H]- 532.96872 161.7
[M+Na-2H]- 554.95067 163.4
[M]+ 533.97545 162.8
[M]- 533.97655 162.8
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

patents stripe