CID 125481

3-(nonafluoropentadecyl)catechol

Structural Information

Molecular Formula
C21H27F9O2
SMILES
C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C21H27F9O2/c22-18(23,19(24,25)20(26,27)21(28,29)30)14-9-7-5-3-1-2-4-6-8-11-15-12-10-13-16(31)17(15)32/h10,12-13,31-32H,1-9,11,14H2
InChIKey
VOSLQIFOYWLTEL-UHFFFAOYSA-N
Compound name
3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

482.18674 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.19402 211.0
[M+Na]+ 505.17596 216.3
[M-H]- 481.17946 199.5
[M+NH4]+ 500.22056 217.3
[M+K]+ 521.14990 209.3
[M+H-H2O]+ 465.18400 197.4
[M+HCOO]- 527.18494 212.9
[M+CH3COO]- 541.20059 234.2
[M+Na-2H]- 503.16141 208.9
[M]+ 482.18619 200.9
[M]- 482.18729 200.9
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.