CID 83224414

2-methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid

Structural Information

Molecular Formula
C10H9F3O3S
SMILES
COC(C1=CC=C(C=C1)SC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H9F3O3S/c1-16-8(9(14)15)6-2-4-7(5-3-6)17-10(11,12)13/h2-5,8H,1H3,(H,14,15)
InChIKey
HSPIJBVOIUHZIK-UHFFFAOYSA-N
Compound name
2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.02246 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.029736 151.4
[M+Na]+ 289.011678 158.8
[M-H]- 265.015184 149.8
[M+NH4]+ 284.056283 167.5
[M+K]+ 304.985618 155.8
[M+H-H2O]+ 249.019720 143.1
[M+HCOO]- 311.020661 162.9
[M+CH3COO]- 325.036311 191.4
[M+Na-2H]- 286.997126 151.6
[M]+ 266.02191142 150.6
[M]- 266.02300858 150.6
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.