CID 1475

3-(4-benzenesulfonyl-thiophene-2-sulfonylamino)-phenylboronic acid

Structural Information

Molecular Formula
C16H14BNO6S3
SMILES
B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
InChIKey
YZOKHYPIQNIFRQ-UHFFFAOYSA-N
Compound name
[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

423.00763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01491 195.5
[M+Na]+ 445.99685 201.9
[M-H]- 422.00035 201.1
[M+NH4]+ 441.04145 205.2
[M+K]+ 461.97079 194.2
[M+H-H2O]+ 406.00489 189.3
[M+HCOO]- 468.00583 200.9
[M+CH3COO]- 482.02148 213.2
[M+Na-2H]- 443.98230 199.2
[M]+ 423.00708 196.8
[M]- 423.00818 196.8
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