CID 59197921

1208984-79-5

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]+ 267.02974 150.2
[M+Na]+ 289.01168 159.6
[M-H]- 265.01518 149.3
[M+NH4]+ 284.05628 167.0
[M+K]+ 304.98562 156.2
[M+H-H2O]+ 249.01972 142.3
[M+HCOO]- 311.02066 162.7
[M+CH3COO]- 325.03631 193.0
[M+Na-2H]- 286.99713 150.3
[M]+ 266.02191 150.8
[M]- 266.02301 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