CID 126821736

[4-({[3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]amino}methyl)phenyl]boronic acid

Structural Information

Molecular Formula
C16H19BN2O4S
SMILES
B(C1=CC=C(C=C1)CNC2=CC(=CC=C2)N3CCCS3(=O)=O)(O)O
InChI
InChI=1S/C16H19BN2O4S/c20-17(21)14-7-5-13(6-8-14)12-18-15-3-1-4-16(11-15)19-9-2-10-24(19,22)23/h1,3-8,11,18,20-21H,2,9-10,12H2
InChIKey
AUVJNMHBZOVGJT-UHFFFAOYSA-N
Compound name
[4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.11584 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12312 175.8
[M+Na]+ 369.10506 182.3
[M-H]- 345.10856 181.8
[M+NH4]+ 364.14966 189.9
[M+K]+ 385.07900 177.2
[M+H-H2O]+ 329.11310 168.6
[M+HCOO]- 391.11404 190.5
[M+CH3COO]- 405.12969 204.3
[M+Na-2H]- 367.09051 176.5
[M]+ 346.11529 175.3
[M]- 346.11639 175.3
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

No patent data available for this compound.