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

8
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

patents stripe