CID 67285690

1259279-57-6

Structural Information

Molecular Formula
C20H22BFN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)F)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C20H22BFN2O4S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
InChIKey
NBTQILYOTKPKRZ-UHFFFAOYSA-N
Compound name
5-fluoro-1-(4-methylphenyl)sulfonyl-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

130
Patents

416.13773 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14501 193.3
[M+Na]+ 439.12695 206.5
[M+NH4]+ 434.17155 201.8
[M+K]+ 455.10089 199.5
[M-H]- 415.13045 197.8
[M+Na-2H]- 437.11240 200.7
[M]+ 416.13718 197.4
[M]- 416.13828 197.4
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