CID 67831

2,2,3,3,4,4-hexafluoro-1,5-pentanediol

Structural Information

Molecular Formula
C5H6F6O2
SMILES
C(C(C(C(CO)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
InChIKey
IELVMUPSWDZWSD-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4-hexafluoropentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1321
Patents

212.02719 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.034466 135.8
[M+Na]+ 235.016408 144.0
[M-H]- 211.019914 126.1
[M+NH4]+ 230.061013 152.8
[M+K]+ 250.990348 141.9
[M+H-H2O]+ 195.024450 127.8
[M+HCOO]- 257.025391 146.2
[M+CH3COO]- 271.041041 181.4
[M+Na-2H]- 233.001856 141.2
[M]+ 212.02664142 126.2
[M]- 212.02773858 126.2
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

patents stripe