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 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

No literature data available for this compound.

Patent stripe

patents stripe