CID 12174437

864230-02-4

Structural Information

Molecular Formula
C6H4F6S
SMILES
C1=CC=C(C(=C1)F)S(F)(F)(F)(F)F
InChI
InChI=1S/C6H4F6S/c7-5-3-1-2-4-6(5)13(8,9,10,11)12/h1-4H
InChIKey
MHUHQWYOEMJKBC-UHFFFAOYSA-N
Compound name
pentafluoro-(2-fluorophenyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

221.99379 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.00107 125.7
[M+Na]+ 244.98301 137.1
[M-H]- 220.98651 122.8
[M+NH4]+ 240.02761 144.9
[M+K]+ 260.95695 132.9
[M+H-H2O]+ 204.99105 116.4
[M+HCOO]- 266.99199 138.5
[M+CH3COO]- 281.00764 185.4
[M+Na-2H]- 242.96846 126.9
[M]+ 221.99324 119.4
[M]- 221.99434 119.4
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

patents stripe