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
1
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]+ 536.99892 170.9
[M+Na]+ 558.98086 174.7
[M-H]- 534.98436 181.5
[M+NH4]+ 554.02546 180.0
[M+K]+ 574.95480 183.6
[M+H-H2O]+ 518.98890 159.4
[M+HCOO]- 580.98984 182.2
[M+CH3COO]- 595.00549 235.7
[M+Na-2H]- 556.96631 169.0
[M]+ 535.99109 166.8
[M]- 535.99219 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.