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

22
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

patents stripe