CID 58756984

911360-86-6

Structural Information

Molecular Formula
C8H5F3O2S
SMILES
C1=CC(=CC=C1F)SC(C(=O)O)(F)F
InChI
InChI=1S/C8H5F3O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKey
SEBWNTQJUSIWBE-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

221.99623 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.003506 138.9
[M+Na]+ 244.985448 147.6
[M-H]- 220.988954 137.7
[M+NH4]+ 240.030053 156.9
[M+K]+ 260.959388 144.0
[M+H-H2O]+ 204.993490 131.1
[M+HCOO]- 266.994431 151.8
[M+CH3COO]- 281.010081 183.2
[M+Na-2H]- 242.970896 141.1
[M]+ 221.99568142 136.7
[M]- 221.99677858 136.7
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