CID 53442963

4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-(2-hydroxypropyl)-8-(trifluoromethyl)non-2-enoate

Structural Information

Molecular Formula
C13H9F15O3
SMILES
CC(CC(=CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O)O
InChI
InChI=1S/C13H9F15O3/c1-4(29)2-5(6(30)31)3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h3-4,29H,2H2,1H3,(H,30,31)
InChIKey
CUODCAATWULWQM-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-(2-hydroxypropyl)-8-(trifluoromethyl)non-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

498.03122 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.03850 171.4
[M+Na]+ 521.02044 176.8
[M-H]- 497.02394 180.0
[M+NH4]+ 516.06504 180.7
[M+K]+ 536.99438 184.3
[M+H-H2O]+ 481.02848 161.7
[M+HCOO]- 543.02942 183.6
[M+CH3COO]- 557.04507 232.5
[M+Na-2H]- 519.00589 169.2
[M]+ 498.03067 167.9
[M]- 498.03177 167.9
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