CID 139594376

Dtxsid901028543

Structural Information

Molecular Formula
C11H12ClF3O4S
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl
InChI
InChI=1S/C11H12ClF3O4S/c1-18-8-3-4-9(20(2,16)17)7(10(8)12)5-19-6-11(13,14)15/h3-4H,5-6H2,1-2H3
InChIKey
BNERTNNIWVHSMY-UHFFFAOYSA-N
Compound name
2-chloro-1-methoxy-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

332.0097 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01698 162.3
[M+Na]+ 354.99892 173.0
[M-H]- 331.00242 163.0
[M+NH4]+ 350.04352 178.2
[M+K]+ 370.97286 168.5
[M+H-H2O]+ 315.00696 155.2
[M+HCOO]- 377.00790 171.5
[M+CH3COO]- 391.02355 203.2
[M+Na-2H]- 352.98437 164.5
[M]+ 332.00915 168.0
[M]- 332.01025 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.