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]+ 372.97646 166.5
[M+Na]+ 394.95840 185.0
[M-H]- 370.96190 173.7
[M+NH4]+ 390.00300 184.1
[M+K]+ 410.93234 172.7
[M+H-H2O]+ 354.96644 166.5
[M+HCOO]- 416.96738 181.1
[M+CH3COO]- 430.98303 181.5
[M+Na-2H]- 392.94385 169.7
[M]+ 371.96863 191.6
[M]- 371.96973 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.