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

165
Patents

416.13773 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14501 190.9
[M+Na]+ 439.12695 204.7
[M-H]- 415.13045 201.5
[M+NH4]+ 434.17155 206.2
[M+K]+ 455.10089 202.3
[M+H-H2O]+ 399.13499 185.0
[M+HCOO]- 461.13593 204.2
[M+CH3COO]- 475.15158 203.2
[M+Na-2H]- 437.11240 192.8
[M]+ 416.13718 199.9
[M]- 416.13828 199.9
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