CID 139597847

Amisulbrom metabolite it-14

Structural Information

Molecular Formula
C12H10BrFN4O2S
SMILES
CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)C)C=C(C=C2)F)Br
InChI
InChI=1S/C12H10BrFN4O2S/c1-7-11(13)9-4-3-8(14)5-10(9)18(7)21(19,20)12-15-6-17(2)16-12/h3-6H,1-2H3
InChIKey
XLPZMZZJEUSTNC-UHFFFAOYSA-N
Compound name
3-bromo-6-fluoro-2-methyl-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]indole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

371.96918 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.976456 166.5
[M+Na]+ 394.958398 185.0
[M-H]- 370.961904 173.7
[M+NH4]+ 390.003003 184.1
[M+K]+ 410.932338 172.7
[M+H-H2O]+ 354.966440 166.5
[M+HCOO]- 416.967381 181.1
[M+CH3COO]- 430.983031 181.5
[M+Na-2H]- 392.943846 169.7
[M]+ 371.96863142 191.6
[M]- 371.96972858 191.6
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.