CID 139595026

Amisulbrom metabolite it-9

Structural Information

Molecular Formula
C11H12FN5O6S2
SMILES
CN(C)S(=O)(=O)N1C=NC(=N1)S(=O)(=O)NC2=C(C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C11H12FN5O6S2/c1-16(2)25(22,23)17-6-13-11(14-17)24(20,21)15-9-5-7(12)3-4-8(9)10(18)19/h3-6,15H,1-2H3,(H,18,19)
InChIKey
GCSMTPCBJKWEJO-UHFFFAOYSA-N
Compound name
2-[[1-(dimethylsulfamoyl)-1,2,4-triazol-3-yl]sulfonylamino]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

393.0213 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02858 182.7
[M+Na]+ 416.01052 190.9
[M-H]- 392.01402 185.1
[M+NH4]+ 411.05512 191.3
[M+K]+ 431.98446 187.0
[M+H-H2O]+ 376.01856 174.7
[M+HCOO]- 438.01950 192.1
[M+CH3COO]- 452.03515 217.0
[M+Na-2H]- 413.99597 185.8
[M]+ 393.02075 187.0
[M]- 393.02185 187.0
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.