CID 45588137

886547-94-0

Structural Information

Molecular Formula
C19H21BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3
InChIKey
KZANVIJXSQABKR-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-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

96
Patents

384.1315 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13878 182.5
[M+Na]+ 407.12072 196.4
[M+NH4]+ 402.16532 192.2
[M+K]+ 423.09466 189.3
[M-H]- 383.12422 188.6
[M+Na-2H]- 405.10617 191.7
[M]+ 384.13095 187.2
[M]- 384.13205 187.2
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