CID 9861780

Amidoflumet

Structural Information

Molecular Formula
C9H7ClF3NO4S
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7ClF3NO4S/c1-18-8(15)6-4-5(10)2-3-7(6)14-19(16,17)9(11,12)13/h2-4,14H,1H3
InChIKey
KBHDSWIXRODKSZ-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18500
Patents

316.97363 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98091 156.7
[M+Na]+ 339.96285 166.5
[M-H]- 315.96635 157.3
[M+NH4]+ 335.00745 172.3
[M+K]+ 355.93679 162.1
[M+H-H2O]+ 299.97089 149.5
[M+HCOO]- 361.97183 166.7
[M+CH3COO]- 375.98748 200.2
[M+Na-2H]- 337.94830 159.9
[M]+ 316.97308 159.1
[M]- 316.97418 159.1
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.