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]+ 394.028576 182.7
[M+Na]+ 416.010518 190.9
[M-H]- 392.014024 185.1
[M+NH4]+ 411.055123 191.3
[M+K]+ 431.984458 187.0
[M+H-H2O]+ 376.018560 174.7
[M+HCOO]- 438.019501 192.1
[M+CH3COO]- 452.035151 217.0
[M+Na-2H]- 413.995966 185.8
[M]+ 393.02075142 187.0
[M]- 393.02184858 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.