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]+ 267.02974 151.4
[M+Na]+ 289.01168 158.8
[M-H]- 265.01518 149.8
[M+NH4]+ 284.05628 167.5
[M+K]+ 304.98562 155.8
[M+H-H2O]+ 249.01972 143.1
[M+HCOO]- 311.02066 162.9
[M+CH3COO]- 325.03631 191.4
[M+Na-2H]- 286.99713 151.6
[M]+ 266.02191 150.6
[M]- 266.02301 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.