CID 2777853

2-((trifluoromethyl)thio)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

221.99623 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.003506 139.1
[M+Na]+ 244.985448 147.9
[M-H]- 220.988954 137.9
[M+NH4]+ 240.030053 157.2
[M+K]+ 260.959388 144.3
[M+H-H2O]+ 204.993490 131.4
[M+HCOO]- 266.994431 152.1
[M+CH3COO]- 281.010081 182.5
[M+Na-2H]- 242.970896 141.3
[M]+ 221.99568142 136.8
[M]- 221.99677858 136.8
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