CID 510743

4-[3-(benzylsulfonylamino)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H15NO6S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H15NO6S/c19-15(10-16(20)17(21)22)13-7-4-8-14(9-13)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,18H,10-11H2,(H,21,22)
InChIKey
NPWUOKYHVWFTDB-UHFFFAOYSA-N
Compound name
4-[3-(benzylsulfonylamino)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06928 179.7
[M+Na]+ 384.05122 184.2
[M-H]- 360.05472 184.5
[M+NH4]+ 379.09582 190.3
[M+K]+ 400.02516 180.6
[M+H-H2O]+ 344.05926 171.7
[M+HCOO]- 406.06020 194.7
[M+CH3COO]- 420.07585 210.2
[M+Na-2H]- 382.03667 181.2
[M]+ 361.06145 182.3
[M]- 361.06255 182.3
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.