CID 50987377

1211588-96-3

Structural Information

Molecular Formula
C13H8BrIN2O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=CC(=CN=C32)Br)I
InChI
InChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKey
NUUJOBJNGUELLL-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

461.85345 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.86073 171.9
[M+Na]+ 484.84267 171.1
[M+NH4]+ 479.88727 172.8
[M+K]+ 500.81661 172.9
[M-H]- 460.84617 167.9
[M+Na-2H]- 482.82812 166.0
[M]+ 461.85290 169.2
[M]- 461.85400 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe