CID 59197921

2-methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid

Structural Information

Molecular Formula
C10H9F3O3S
SMILES
COC1=C(C(=CC(=C1)C(F)(F)F)SC)C(=O)O
InChI
InChI=1S/C10H9F3O3S/c1-16-6-3-5(10(11,12)13)4-7(17-2)8(6)9(14)15/h3-4H,1-2H3,(H,14,15)
InChIKey
REVNVSSONPEOEQ-UHFFFAOYSA-N
Compound name
2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

266.02246 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.029736 150.2
[M+Na]+ 289.011678 159.6
[M-H]- 265.015184 149.3
[M+NH4]+ 284.056283 167.0
[M+K]+ 304.985618 156.2
[M+H-H2O]+ 249.019720 142.3
[M+HCOO]- 311.020661 162.7
[M+CH3COO]- 325.036311 193.0
[M+Na-2H]- 286.997126 150.3
[M]+ 266.02191142 150.8
[M]- 266.02300858 150.8
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