CID 2776397

1-hexanol, 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)-

Structural Information

Molecular Formula
C9H3F17O
SMILES
C(C(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F)O
InChI
InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2
InChIKey
OZJOKWZATUYTID-UHFFFAOYSA-N
Compound name
2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

449.99124 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.99852 156.8
[M+Na]+ 472.98046 162.1
[M-H]- 448.98396 162.5
[M+NH4]+ 468.02506 163.7
[M+K]+ 488.95440 192.5
[M+H-H2O]+ 432.98850 171.8
[M+HCOO]- 494.98944 177.1
[M+CH3COO]- 509.00509 226.5
[M+Na-2H]- 470.96591 189.3
[M]+ 449.99069 155.1
[M]- 449.99179 155.1
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

patents stripe