CID 101873326

2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propane-1,3-diol

Structural Information

Molecular Formula
C9H11F9O2
SMILES
C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(CO)CO
InChI
InChI=1S/C9H11F9O2/c10-6(11,2-1-5(3-19)4-20)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2
InChIKey
FTUOFEXYTAPMKP-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

322.06152 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06880 161.6
[M+Na]+ 345.05074 168.5
[M-H]- 321.05424 148.0
[M+NH4]+ 340.09534 173.9
[M+K]+ 361.02468 165.3
[M+H-H2O]+ 305.05878 150.8
[M+HCOO]- 367.05972 165.1
[M+CH3COO]- 381.07537 202.9
[M+Na-2H]- 343.03619 163.1
[M]+ 322.06097 147.7
[M]- 322.06207 147.7
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.