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]+ 521.04038 203.9
[M+Na]+ 543.02232 211.2
[M-H]- 519.02582 188.6
[M+NH4]+ 538.06692 173.6
[M+K]+ 558.99626 208.0
[M+H-H2O]+ 503.03036 187.9
[M+HCOO]- 565.03130 192.3
[M+CH3COO]- 579.04695 238.1
[M+Na-2H]- 541.00777 205.7
[M]+ 520.03255 175.1
[M]- 520.03365 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.