CID 139023960

2137707-46-9

Structural Information

Molecular Formula
C11H13BrN2
SMILES
CCC(C)C1=CNC2=C1C=C(C=N2)Br
InChI
InChI=1S/C11H13BrN2/c1-3-7(2)10-6-14-11-9(10)4-8(12)5-13-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKey
XMPBMNMMJGHCGP-UHFFFAOYSA-N
Compound name
5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.02621 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03349 149.7
[M+Na]+ 275.01543 162.9
[M-H]- 251.01893 153.8
[M+NH4]+ 270.06003 170.7
[M+K]+ 290.98937 150.7
[M+H-H2O]+ 235.02347 149.4
[M+HCOO]- 297.02441 168.4
[M+CH3COO]- 311.04006 164.3
[M+Na-2H]- 273.00088 156.2
[M]+ 252.02566 169.3
[M]- 252.02676 169.3
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

No patent data available for this compound.