CID 10238657

Amisulbrom

Structural Information

Molecular Formula
C13H13BrFN5O4S2
SMILES
CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br
InChI
InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
InChIKey
BREATYVWRHIPIY-UHFFFAOYSA-N
Compound name
3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

19744
Patents

464.95764 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.96492 179.5
[M+Na]+ 487.94686 196.5
[M-H]- 463.95036 187.7
[M+NH4]+ 482.99146 193.7
[M+K]+ 503.92080 184.7
[M+H-H2O]+ 447.95490 180.2
[M+HCOO]- 509.95584 189.4
[M+CH3COO]- 523.97149 225.1
[M+Na-2H]- 485.93231 184.1
[M]+ 464.95709 206.4
[M]- 464.95819 206.4
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