CID 2774162

3-(difluoromethylthio)benzoic acid

Structural Information

Molecular Formula
C8H6F2O2S
SMILES
C1=CC(=CC(=C1)SC(F)F)C(=O)O
InChI
InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
PMMXGBDANHYUQG-UHFFFAOYSA-N
Compound name
3-(difluoromethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.00566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.012936 136.2
[M+Na]+ 226.994878 144.2
[M-H]- 202.998384 136.2
[M+NH4]+ 222.039483 154.9
[M+K]+ 242.968818 141.1
[M+H-H2O]+ 187.002920 129.0
[M+HCOO]- 249.003861 150.7
[M+CH3COO]- 263.019511 180.9
[M+Na-2H]- 224.980326 137.1
[M]+ 204.00511142 135.1
[M]- 204.00620858 135.1
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