CID 71306537

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

Structural Information

Molecular Formula
C20H23BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(13-15-9-6-5-7-10-15)18-16(17)11-8-12-22-18/h5-12,14H,13H2,1-4H3
InChIKey
TXYJAQWDYBJALP-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

334.18527 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19255 176.0
[M+Na]+ 357.17449 187.3
[M-H]- 333.17799 186.7
[M+NH4]+ 352.21909 193.4
[M+K]+ 373.14843 184.4
[M+H-H2O]+ 317.18253 168.0
[M+HCOO]- 379.18347 195.5
[M+CH3COO]- 393.19912 188.8
[M+Na-2H]- 355.15994 179.2
[M]+ 334.18472 181.3
[M]- 334.18582 181.3
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

patents stripe