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

0
Patents

480.95255 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.95983 181.3
[M+Na]+ 503.94177 197.2
[M-H]- 479.94527 188.1
[M+NH4]+ 498.98637 194.0
[M+K]+ 519.91571 185.3
[M+H-H2O]+ 463.94981 182.1
[M+HCOO]- 525.95075 190.0
[M+CH3COO]- 539.96640 225.1
[M+Na-2H]- 501.92722 186.2
[M]+ 480.95200 207.7
[M]- 480.95310 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

No patent data available for this compound.