CID 510747

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

Structural Information

Molecular Formula
C20H15NO6S
SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H15NO6S/c22-18(12-19(23)20(24)25)15-6-3-7-16(10-15)21-28(26,27)17-9-8-13-4-1-2-5-14(13)11-17/h1-11,21H,12H2,(H,24,25)
InChIKey
BKOYTHMRUKOTJC-UHFFFAOYSA-N
Compound name
4-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.062 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06928 187.5
[M+Na]+ 420.05122 192.7
[M-H]- 396.05472 193.2
[M+NH4]+ 415.09582 197.7
[M+K]+ 436.02516 188.7
[M+H-H2O]+ 380.05926 179.5
[M+HCOO]- 442.06020 201.3
[M+CH3COO]- 456.07585 218.4
[M+Na-2H]- 418.03667 190.9
[M]+ 397.06145 190.6
[M]- 397.06255 190.6
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.