CID 125480

3-(tridecafluoroundecyl)catechol

Structural Information

Molecular Formula
C17H15F13O2
SMILES
C1=CC(=C(C(=C1)O)O)CCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H15F13O2/c18-12(19,8-3-1-2-5-9-6-4-7-10(31)11(9)32)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4,6-7,31-32H,1-3,5,8H2
InChIKey
YSINYTWRJZQLMC-UHFFFAOYSA-N
Compound name
3-(6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

498.08646 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.09374 204.6
[M+Na]+ 521.07568 212.4
[M-H]- 497.07918 190.5
[M+NH4]+ 516.12028 209.9
[M+K]+ 537.04962 206.3
[M+H-H2O]+ 481.08372 189.6
[M+HCOO]- 543.08466 200.8
[M+CH3COO]- 557.10031 234.9
[M+Na-2H]- 519.06113 204.7
[M]+ 498.08591 185.8
[M]- 498.08701 185.8
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.