CID 2776217

1-(phenylsulfonyl)-1h-indol-3-ylboronic acid

Structural Information

Molecular Formula
C14H12BNO4S
SMILES
B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChIKey
YKTZLHLBQGCFQX-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)indol-3-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

268
Patents

301.058 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06528 164.7
[M+Na]+ 324.04722 174.7
[M-H]- 300.05072 169.7
[M+NH4]+ 319.09182 180.5
[M+K]+ 340.02116 169.7
[M+H-H2O]+ 284.05526 158.7
[M+HCOO]- 346.05620 180.2
[M+CH3COO]- 360.07185 193.6
[M+Na-2H]- 322.03267 169.0
[M]+ 301.05745 168.5
[M]- 301.05855 168.5
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