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

2
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

patents stripe