CID 2829262

1,1,1,2,4,4,5,5,6,6,7,7-dodecafluoro-2-(trifluoromethyl)heptan-3-ol

Structural Information

Molecular Formula
C8H3F15O
SMILES
C(C(C(F)(F)F)(C(F)(F)F)F)(C(C(C(C(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C8H3F15O/c9-2(10)5(14,15)6(16,17)4(12,13)1(24)3(11,7(18,19)20)8(21,22)23/h1-2,24H
InChIKey
WDCXBIMHVSLSCD-UHFFFAOYSA-N
Compound name
1,1,1,2,4,4,5,5,6,6,7,7-dodecafluoro-2-(trifluoromethyl)heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.99445 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.00173 171.3
[M+Na]+ 422.98367 180.0
[M-H]- 398.98717 154.4
[M+NH4]+ 418.02827 159.4
[M+K]+ 438.95761 176.8
[M+H-H2O]+ 382.99171 157.1
[M+HCOO]- 444.99265 167.9
[M+CH3COO]- 459.00830 219.6
[M+Na-2H]- 420.96912 171.3
[M]+ 399.99390 146.7
[M]- 399.99500 146.7
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.