CID 102147019

Amisulbrom metabolite it-2

Structural Information

Molecular Formula
C13H13BrFN5O5S2
SMILES
CN(C)S(=O)(=O)N1C=NC(=N1)S(=O)(=O)N2C3=C(C=CC(=C3)F)C(=C2CO)Br
InChI
InChI=1S/C13H13BrFN5O5S2/c1-18(2)27(24,25)19-7-16-13(17-19)26(22,23)20-10-5-8(15)3-4-9(10)12(14)11(20)6-21/h3-5,7,21H,6H2,1-2H3
InChIKey
SNQUSJQSAWQBAO-UHFFFAOYSA-N
Compound name
3-[3-bromo-6-fluoro-2-(hydroxymethyl)indol-1-yl]sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

188
Patents

480.95255 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.959826 181.3
[M+Na]+ 503.941768 197.2
[M-H]- 479.945274 188.1
[M+NH4]+ 498.986373 194.0
[M+K]+ 519.915708 185.3
[M+H-H2O]+ 463.949810 182.1
[M+HCOO]- 525.950751 190.0
[M+CH3COO]- 539.966401 225.1
[M+Na-2H]- 501.927216 186.2
[M]+ 480.95200142 207.7
[M]- 480.95309858 207.7
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