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]+ 364.995376 167.4
[M+Na]+ 386.977318 182.9
[M-H]- 362.980824 176.6
[M+NH4]+ 382.021923 185.4
[M+K]+ 402.951258 170.1
[M+H-H2O]+ 346.985360 167.5
[M+HCOO]- 408.986301 183.4
[M+CH3COO]- 423.001951 182.2
[M+Na-2H]- 384.962766 173.8
[M]+ 363.98755142 191.9
[M]- 363.98864858 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