CID 125495588

7-(nonafluorobutyl)-1-benzothiophene

Structural Information

Molecular Formula
C12H5F9S
SMILES
C1=CC2=C(C(=C1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)SC=C2
InChI
InChI=1S/C12H5F9S/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-3-1-2-6-4-5-22-8(6)7/h1-5H
InChIKey
URZHTROJGRZCJI-UHFFFAOYSA-N
Compound name
7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

351.99683 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.00411 166.0
[M+Na]+ 374.98605 177.5
[M-H]- 350.98955 160.2
[M+NH4]+ 370.03065 182.2
[M+K]+ 390.95999 171.8
[M+H-H2O]+ 334.99409 154.2
[M+HCOO]- 396.99503 170.8
[M+CH3COO]- 411.01068 209.2
[M+Na-2H]- 372.97150 168.9
[M]+ 351.99628 157.6
[M]- 351.99738 157.6
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.