CID 13488464

4837-26-7

Structural Information

Molecular Formula

C₈H₆F₂O₂S

SMILES

C1=CC(=CC=C1C(=O)O)SC(F)F

InChI

InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)

InChIKey

ZZJSQHYCIPFNKN-UHFFFAOYSA-N

Compound name

4-(difluoromethylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 204.00566 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.01294	136.2
[M+Na]+	226.99488	144.2
[M-H]-	202.99838	136.2
[M+NH4]+	222.03948	154.9
[M+K]+	242.96882	141.1
[M+H-H2O]+	187.00292	129.0
[M+HCOO]-	249.00386	150.7
[M+CH3COO]-	263.01951	180.9
[M+Na-2H]-	224.98033	137.1
[M]+	204.00511	135.1
[M]-	204.00621	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe