CID 46739022

1-(toluene-4-sulfonyl)-1h-indole-3-boronic acid pinacol ester

Structural Information

Molecular Formula
C21H24BNO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=CC=CC=C23)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C21H24BNO4S/c1-15-10-12-16(13-11-15)28(24,25)23-14-18(17-8-6-7-9-19(17)23)22-26-20(2,3)21(4,5)27-22/h6-14H,1-5H3
InChIKey
KRZHRMGPJBEROU-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

397.15192 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15920 188.9
[M+Na]+ 420.14114 201.5
[M-H]- 396.14464 201.6
[M+NH4]+ 415.18574 206.2
[M+K]+ 436.11508 199.5
[M+H-H2O]+ 380.14918 184.3
[M+HCOO]- 442.15012 204.2
[M+CH3COO]- 456.16577 201.8
[M+Na-2H]- 418.12659 191.8
[M]+ 397.15137 198.3
[M]- 397.15247 198.3
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