CID 53486377

9-[(4,4,5,5,5-pentafluoropentyl)thio]-1-nonanol

Structural Information

Molecular Formula
C14H25F5OS
SMILES
C(CCCCO)CCCCSCCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2
InChIKey
AZSKACXKBRDCBY-UHFFFAOYSA-N
Compound name
9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

336.15463 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16191 175.7
[M+Na]+ 359.14385 179.8
[M-H]- 335.14735 166.5
[M+NH4]+ 354.18845 189.1
[M+K]+ 375.11779 174.8
[M+H-H2O]+ 319.15189 165.5
[M+HCOO]- 381.15283 181.9
[M+CH3COO]- 395.16848 208.3
[M+Na-2H]- 357.12930 173.4
[M]+ 336.15408 174.1
[M]- 336.15518 174.1
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