CID 46890069

4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid

Structural Information

Molecular Formula
C17H14BNO8S3
SMILES
B(C1=CC(=C(C=C1)C(=O)O)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
InChIKey
JJPKFZAOXOEFHQ-UHFFFAOYSA-N
Compound name
2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.99747 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.00475 202.8
[M+Na]+ 489.98669 207.2
[M-H]- 465.99019 206.7
[M+NH4]+ 485.03129 209.5
[M+K]+ 505.96063 200.5
[M+H-H2O]+ 449.99473 196.7
[M+HCOO]- 511.99567 205.8
[M+CH3COO]- 526.01132 220.0
[M+Na-2H]- 487.97214 206.1
[M]+ 466.99692 204.5
[M]- 466.99802 204.5
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

No patent data available for this compound.