CID 2777897

239080-04-7

Structural Information

Molecular Formula
C9H7F3O2S
SMILES
C1=CC(=CC(=C1)SC(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
FSTITWGTGMPLTF-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethylsulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

236.01189 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.019166 143.7
[M+Na]+ 259.001108 152.0
[M-H]- 235.004614 142.3
[M+NH4]+ 254.045713 161.2
[M+K]+ 274.975048 148.2
[M+H-H2O]+ 219.009150 135.7
[M+HCOO]- 281.010091 156.3
[M+CH3COO]- 295.025741 185.5
[M+Na-2H]- 256.986556 145.3
[M]+ 236.01134142 141.7
[M]- 236.01243858 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