CID 45155814

11-(nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene

Structural Information

Molecular Formula
C19H11F9S
SMILES
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C(S3)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C19H11F9S/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-13-9-5-1-3-7-11(9)14(29-15)12-8-4-2-6-10(12)13/h1-8,13-15H
InChIKey
QJNFXQRNAOKHEU-UHFFFAOYSA-N
Compound name
16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.04376 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.05104 202.6
[M+Na]+ 465.03298 209.6
[M-H]- 441.03648 193.3
[M+NH4]+ 460.07758 216.5
[M+K]+ 481.00692 202.6
[M+H-H2O]+ 425.04102 188.8
[M+HCOO]- 487.04196 195.5
[M+CH3COO]- 501.05761 232.3
[M+Na-2H]- 463.01843 208.4
[M]+ 442.04321 195.0
[M]- 442.04431 195.0
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

No patent data available for this compound.