CID 2763235

1-phenylsulfonylindole-6-boronic acid

Structural Information

Molecular Formula
C14H12BNO4S
SMILES
B(C1=CC2=C(C=C1)C=CN2S(=O)(=O)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C14H12BNO4S/c17-15(18)12-7-6-11-8-9-16(14(11)10-12)21(19,20)13-4-2-1-3-5-13/h1-10,17-18H
InChIKey
RVWRLLZYYUIBOX-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)indol-6-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe