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

18345
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

literature stripe

Patent stripe

patents stripe