CID 164891685

4-(methylthio)-3-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H7F3O2S
SMILES
CSC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2S/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
HGBIOLFGWRCXJW-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-3-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.01189 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01917 142.9
[M+Na]+ 259.00111 152.1
[M-H]- 235.00461 141.9
[M+NH4]+ 254.04571 160.8
[M+K]+ 274.97505 148.3
[M+H-H2O]+ 219.00915 135.3
[M+HCOO]- 281.01009 155.5
[M+CH3COO]- 295.02574 186.7
[M+Na-2H]- 256.98656 144.0
[M]+ 236.01134 141.4
[M]- 236.01244 141.4
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

No patent data available for this compound.