CID 49758926

1-tosyl-1h-pyrrolo[2,3-b]pyridine-4-boronic acid pinacol ester

Structural Information

Molecular Formula
C20H23BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=CN(C3=NC=C2)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C20H23BN2O4S/c1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-13H,1-5H3
InChIKey
HGLJGFMGEOLFQL-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-4-(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

127
Patents

398.14716 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15444 188.5
[M+Na]+ 421.13638 201.5
[M-H]- 397.13988 200.1
[M+NH4]+ 416.18098 204.4
[M+K]+ 437.11032 199.6
[M+H-H2O]+ 381.14442 183.2
[M+HCOO]- 443.14536 202.9
[M+CH3COO]- 457.16101 201.1
[M+Na-2H]- 419.12183 191.5
[M]+ 398.14661 198.0
[M]- 398.14771 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe