CID 45361779

5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrolo[2,3-b]pyridine

Structural Information

Molecular Formula
C13H16BBrN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CNC3=C2C=C(C=N3)Br
InChI
InChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKey
HBAJAQXOPJTWPI-UHFFFAOYSA-N
Compound name
5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

322.04883 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05611 161.6
[M+Na]+ 345.03805 176.5
[M-H]- 321.04155 170.7
[M+NH4]+ 340.08265 183.0
[M+K]+ 361.01199 167.2
[M+H-H2O]+ 305.04609 163.0
[M+HCOO]- 367.04703 178.6
[M+CH3COO]- 381.06268 176.8
[M+Na-2H]- 343.02350 167.7
[M]+ 322.04828 184.0
[M]- 322.04938 184.0
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