CID 16212865

892155-14-5

Structural Information

Molecular Formula
C12H9F9OS
SMILES
C1=CC(=CC=C1O)SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F9OS/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-23-8-3-1-7(22)2-4-8/h1-4,22H,5-6H2
InChIKey
APYSALHUWCFHHV-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

372.02304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.03032 171.0
[M+Na]+ 395.01226 179.2
[M-H]- 371.01576 161.8
[M+NH4]+ 390.05686 182.5
[M+K]+ 410.98620 173.4
[M+H-H2O]+ 355.02030 158.1
[M+HCOO]- 417.02124 172.3
[M+CH3COO]- 431.03689 211.5
[M+Na-2H]- 392.99771 171.7
[M]+ 372.02249 160.2
[M]- 372.02359 160.2
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.