CID 165362410

Dtxsid701347236

Structural Information

Molecular Formula
C12H3F17O2
SMILES
C(=C(/C(C(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/C12H3F17O2/c13-3(1-5(30)31)7(17,18)10(23,24)9(21,22)6(15,16)2-4(14)8(19,20)11(25,26)12(27,28)29/h1-2H,(H,30,31)/b3-1-,4-2-
InChIKey
YBHZNIRKOSXPLA-CCAGOZQPSA-N
Compound name
(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.98615 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.99343 169.5
[M+Na]+ 524.97537 176.6
[M-H]- 500.97887 178.4
[M+NH4]+ 520.01997 180.4
[M+K]+ 540.94931 184.0
[M+H-H2O]+ 484.98341 161.1
[M+HCOO]- 546.98435 183.6
[M+CH3COO]- 561.00000 234.5
[M+Na-2H]- 522.96082 169.2
[M]+ 501.98560 165.4
[M]- 501.98670 165.4
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.