CID 3084774

40265-98-3

Structural Information

Molecular Formula
C15H15N3O5S
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C15H15N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)(H,20,21)
InChIKey
CGGZDBFPDDGFMM-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(pyridin-2-ylsulfamoyl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.07324 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.080516 176.3
[M+Na]+ 372.062458 181.1
[M-H]- 348.065964 180.0
[M+NH4]+ 367.107063 186.1
[M+K]+ 388.036398 177.0
[M+H-H2O]+ 332.070500 167.5
[M+HCOO]- 394.071441 192.4
[M+CH3COO]- 408.087091 209.2
[M+Na-2H]- 370.047906 180.5
[M]+ 349.07269142 177.7
[M]- 349.07378858 177.7
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.