CID 297543

2,3,5,6-tetrafluoro-4-mercaptobenzoic acid

Structural Information

Molecular Formula
C7H2F4O2S
SMILES
C1(=C(C(=C(C(=C1F)F)S)F)F)C(=O)O
InChI
InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)
InChIKey
USFMEWZQIHKRDP-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

235
Patents

225.97116 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97844 133.2
[M+Na]+ 248.96038 145.3
[M-H]- 224.96388 131.9
[M+NH4]+ 244.00498 152.0
[M+K]+ 264.93432 141.2
[M+H-H2O]+ 208.96842 125.1
[M+HCOO]- 270.96936 146.7
[M+CH3COO]- 284.98501 187.6
[M+Na-2H]- 246.94583 132.0
[M]+ 225.97061 131.5
[M]- 225.97171 131.5
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