CID 99193

3-chloro-4-hydroxybenzenesulfonyl fluoride n,n-dimethylthiocarbamate

Structural Information

Molecular Formula
C9H9ClFNO3S2
SMILES
CN(C)C(=S)OC1=C(C=C(C=C1)S(=O)(=O)F)Cl
InChI
InChI=1S/C9H9ClFNO3S2/c1-12(2)9(16)15-8-4-3-6(5-7(8)10)17(11,13)14/h3-5H,1-2H3
InChIKey
JOEWTFJELQDOOP-UHFFFAOYSA-N
Compound name
O-(2-chloro-4-fluorosulfonylphenyl) N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.96964 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.97692 155.8
[M+Na]+ 319.95886 164.9
[M-H]- 295.96236 160.0
[M+NH4]+ 315.00346 173.0
[M+K]+ 335.93280 160.2
[M+H-H2O]+ 279.96690 150.0
[M+HCOO]- 341.96784 163.7
[M+CH3COO]- 355.98349 200.1
[M+Na-2H]- 317.94431 156.5
[M]+ 296.96909 161.4
[M]- 296.97019 161.4
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