CID 13213429

[(tridecafluorohexyl)sulfanyl]benzene

Structural Information

Molecular Formula
C12H5F13S
SMILES
C1=CC=C(C=C1)SC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F13S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H
InChIKey
OOARTWBHOTYAKZ-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

427.99045 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.99773 180.0
[M+Na]+ 450.97967 188.6
[M-H]- 426.98317 168.2
[M+NH4]+ 446.02427 189.2
[M+K]+ 466.95361 183.0
[M+H-H2O]+ 410.98771 164.2
[M+HCOO]- 472.98865 175.9
[M+CH3COO]- 487.00430 223.6
[M+Na-2H]- 448.96512 181.4
[M]+ 427.98990 162.4
[M]- 427.99100 162.4
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