CID 24229240

1-benzenesulfonyl-5-bromo-3-iodo-1h-pyrrolo[2,3-b]pyridine

Structural Information

Molecular Formula
C13H8BrIN2O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)Br)I
InChI
InChI=1S/C13H8BrIN2O2S/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKey
BVYHANZXUBVRRV-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

186
Patents

461.85345 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.86073 167.2
[M+Na]+ 484.84267 176.1
[M-H]- 460.84617 169.4
[M+NH4]+ 479.88727 180.8
[M+K]+ 500.81661 169.5
[M+H-H2O]+ 444.85071 163.7
[M+HCOO]- 506.85165 179.1
[M+CH3COO]- 520.86730 178.0
[M+Na-2H]- 482.82812 163.5
[M]+ 461.85290 187.1
[M]- 461.85400 187.1
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