CID 16077313

Chembl386936

Structural Information

Molecular Formula
C15H12Br2N2O4S2
SMILES
C1=CC(=NC(=C1)Br)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=NC(=CC=C2)Br
InChI
InChI=1S/C15H12Br2N2O4S2/c16-14-5-1-3-12(18-14)7-9-24(20,21)11-25(22,23)10-8-13-4-2-6-15(17)19-13/h1-10H,11H2/b9-7+,10-8+
InChIKey
LQNMNWMBIHBRGX-FIFLTTCUSA-N
Compound name
2-bromo-6-[(E)-2-[[(E)-2-(6-bromopyridin-2-yl)ethenyl]sulfonylmethylsulfonyl]ethenyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

505.86053 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.86781 152.7
[M+Na]+ 528.84975 164.8
[M-H]- 504.85325 160.0
[M+NH4]+ 523.89435 164.3
[M+K]+ 544.82369 146.3
[M+H-H2O]+ 488.85779 161.1
[M+HCOO]- 550.85873 159.0
[M+CH3COO]- 564.87438 224.0
[M+Na-2H]- 526.83520 160.8
[M]+ 505.85998 189.8
[M]- 505.86108 189.8
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