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

15
Patents

461.85345 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.860726 167.2
[M+Na]+ 484.842668 176.1
[M-H]- 460.846174 169.4
[M+NH4]+ 479.887273 180.8
[M+K]+ 500.816608 169.5
[M+H-H2O]+ 444.850710 163.7
[M+HCOO]- 506.851651 179.1
[M+CH3COO]- 520.867301 178.0
[M+Na-2H]- 482.828116 163.5
[M]+ 461.85290142 187.1
[M]- 461.85399858 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