CID 87056472

3,4,5-trihydroxy-n-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide

Structural Information

Molecular Formula
C16H13N3O6S2
SMILES
C1=CC(=CC=C1NC(=O)C2=CC(=C(C(=C2)O)O)O)S(=O)(=O)NC3=NC=CS3
InChI
InChI=1S/C16H13N3O6S2/c20-12-7-9(8-13(21)14(12)22)15(23)18-10-1-3-11(4-2-10)27(24,25)19-16-17-5-6-26-16/h1-8,20-22H,(H,17,19)(H,18,23)
InChIKey
JIJQMWHQOJFYOD-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.02457 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03185 187.2
[M+Na]+ 430.01379 193.8
[M-H]- 406.01729 192.1
[M+NH4]+ 425.05839 195.8
[M+K]+ 445.98773 187.4
[M+H-H2O]+ 390.02183 180.1
[M+HCOO]- 452.02277 197.8
[M+CH3COO]- 466.03842 214.4
[M+Na-2H]- 427.99924 189.5
[M]+ 407.02402 188.8
[M]- 407.02512 188.8
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

No patent data available for this compound.