CID 132351202

Methyl 5-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H6ClF3O5S
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)OC(F)(F)F
InChI
InChI=1S/C9H6ClF3O5S/c1-17-8(14)6-4-5(19(10,15)16)2-3-7(6)18-9(11,12)13/h2-4H,1H3
InChIKey
NZTWBDRWHAIORC-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonyl-2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

317.95764 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.96492 154.6
[M+Na]+ 340.94686 165.2
[M-H]- 316.95036 155.5
[M+NH4]+ 335.99146 170.6
[M+K]+ 356.92080 161.7
[M+H-H2O]+ 300.95490 147.8
[M+HCOO]- 362.95584 164.0
[M+CH3COO]- 376.97149 197.4
[M+Na-2H]- 338.93231 157.8
[M]+ 317.95709 159.3
[M]- 317.95819 159.3
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