CID 172915004

(2z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid

Structural Information

Molecular Formula
C12H5F17O4
SMILES
C(=C(/C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(O)F)O)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O
InChI
InChI=1S/C12H5F17O4/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4(32)7(18,33)10(23,24)11(25,26)12(27,28)29/h1,4,32-33H,(H,30,31)/b2-1-
InChIKey
DZXKOOVETMYKHV-UPHRSURJSA-N
Compound name
(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

535.99164 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.998916 170.9
[M+Na]+ 558.980858 174.7
[M-H]- 534.984364 181.5
[M+NH4]+ 554.025463 180.0
[M+K]+ 574.954798 183.6
[M+H-H2O]+ 518.988900 159.4
[M+HCOO]- 580.989841 182.2
[M+CH3COO]- 595.005491 235.7
[M+Na-2H]- 556.966306 169.0
[M]+ 535.99109142 166.8
[M]- 535.99218858 166.8
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.