CID 49761636

5-bromo-2-ethyl-1-(phenylsulfonyl)-1h-pyrrolo[2,3-b]pyridine

Structural Information

Molecular Formula
C15H13BrN2O2S
SMILES
CCC1=CC2=CC(=CN=C2N1S(=O)(=O)C3=CC=CC=C3)Br
InChI
InChI=1S/C15H13BrN2O2S/c1-2-13-9-11-8-12(16)10-17-15(11)18(13)21(19,20)14-6-4-3-5-7-14/h3-10H,2H2,1H3
InChIKey
LXKRNOSXVMMUAL-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-5-bromo-2-ethylpyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.9881 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.99538 167.4
[M+Na]+ 386.97732 182.9
[M-H]- 362.98082 176.6
[M+NH4]+ 382.02192 185.4
[M+K]+ 402.95126 170.1
[M+H-H2O]+ 346.98536 167.5
[M+HCOO]- 408.98630 183.4
[M+CH3COO]- 423.00195 182.2
[M+Na-2H]- 384.96277 173.8
[M]+ 363.98755 191.9
[M]- 363.98865 191.9
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