CID 2752561

3-(heptadecafluorooctyl)oxan-2-ol

Structural Information

Molecular Formula
C13H9F17O2
SMILES
C1CC(C(OC1)O)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
InChI
InChI=1S/C13H9F17O2/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5,31H,1-3H2
InChIKey
HEUFZSZJOXKACQ-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

520.0331 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.040376 203.9
[M+Na]+ 543.022318 211.2
[M-H]- 519.025824 188.6
[M+NH4]+ 538.066923 173.6
[M+K]+ 558.996258 208.0
[M+H-H2O]+ 503.030360 187.9
[M+HCOO]- 565.031301 192.3
[M+CH3COO]- 579.046951 238.1
[M+Na-2H]- 541.007766 205.7
[M]+ 520.03255142 175.1
[M]- 520.03364858 175.1
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.