CID 102147026

Amisulbrom metabolite it-11

Structural Information

Molecular Formula
C13H14FN5O6S2
SMILES
CC1(C(=O)C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)O
InChI
InChI=1S/C13H14FN5O6S2/c1-13(21)11(20)9-5-4-8(14)6-10(9)19(13)26(22,23)12-15-7-18(16-12)27(24,25)17(2)3/h4-7,21H,1-3H3
InChIKey
LEIMSWOWULCTBZ-UHFFFAOYSA-N
Compound name
3-(6-fluoro-2-hydroxy-2-methyl-3-oxoindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

419.03696 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04424 190.4
[M+Na]+ 442.02618 201.8
[M-H]- 418.02968 193.3
[M+NH4]+ 437.07078 202.4
[M+K]+ 458.00012 198.7
[M+H-H2O]+ 402.03422 185.8
[M+HCOO]- 464.03516 197.5
[M+CH3COO]- 478.05081 219.8
[M+Na-2H]- 440.01163 193.6
[M]+ 419.03641 197.8
[M]- 419.03751 197.8
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.