CID 2779209

3-(pentafluorosulfanyl)benzoic acid

Structural Information

Molecular Formula
C7H5F5O2S
SMILES
C1=CC(=CC(=C1)S(F)(F)(F)(F)F)C(=O)O
InChI
InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
InChIKey
AKFDIYXSRGLRAB-UHFFFAOYSA-N
Compound name
3-(pentafluoro-lambda6-sulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

247.99304 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00032 134.2
[M+Na]+ 270.98226 144.4
[M-H]- 246.98576 131.1
[M+NH4]+ 266.02686 151.5
[M+K]+ 286.95620 140.3
[M+H-H2O]+ 230.99030 125.7
[M+HCOO]- 292.99124 146.0
[M+CH3COO]- 307.00689 186.8
[M+Na-2H]- 268.96771 134.2
[M]+ 247.99249 129.3
[M]- 247.99359 129.3
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