CID 16788843

2-[(2,2,2-trifluoroethyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C9H7F3O2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC(F)(F)F
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
OCTLXWNDUQYRCZ-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

236.01189 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01917 143.7
[M+Na]+ 259.00111 152.0
[M-H]- 235.00461 142.3
[M+NH4]+ 254.04571 161.2
[M+K]+ 274.97505 148.2
[M+H-H2O]+ 219.00915 135.7
[M+HCOO]- 281.01009 156.3
[M+CH3COO]- 295.02574 185.5
[M+Na-2H]- 256.98656 145.3
[M]+ 236.01134 141.7
[M]- 236.01244 141.7
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