CID 102147022

Amisulbrom metabolite it-5

Structural Information

Molecular Formula
C11H8BrFN4O3S
SMILES
C1=CC2=C(C=C1F)N(C(=C2Br)CO)S(=O)(=O)C3=NC=NN3
InChI
InChI=1S/C11H8BrFN4O3S/c12-10-7-2-1-6(13)3-8(7)17(9(10)4-18)21(19,20)11-14-5-15-16-11/h1-3,5,18H,4H2,(H,14,15,16)
InChIKey
LJCWSMXSHGRQGY-UHFFFAOYSA-N
Compound name
[3-bromo-6-fluoro-1-(1H-1,2,4-triazol-5-ylsulfonyl)indol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

373.94846 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.95574 164.8
[M+Na]+ 396.93768 181.5
[M-H]- 372.94118 169.2
[M+NH4]+ 391.98228 180.5
[M+K]+ 412.91162 168.5
[M+H-H2O]+ 356.94572 165.0
[M+HCOO]- 418.94666 177.1
[M+CH3COO]- 432.96231 178.4
[M+Na-2H]- 394.92313 168.7
[M]+ 373.94791 187.1
[M]- 373.94901 187.1
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

No patent data available for this compound.