CID 510758

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

Structural Information

Molecular Formula
C19H17NO8S
SMILES
CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H17NO8S/c1-2-28-19(25)14-8-3-4-9-17(14)29(26,27)20-13-7-5-6-12(10-13)15(21)11-16(22)18(23)24/h3-10,20H,2,11H2,1H3,(H,23,24)
InChIKey
NGTWWLGZSAEZTJ-UHFFFAOYSA-N
Compound name
4-[3-[(2-ethoxycarbonylphenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.06747 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07475 191.5
[M+Na]+ 442.05669 195.2
[M-H]- 418.06019 196.2
[M+NH4]+ 437.10129 199.6
[M+K]+ 458.03063 193.0
[M+H-H2O]+ 402.06473 183.2
[M+HCOO]- 464.06567 205.4
[M+CH3COO]- 478.08132 221.5
[M+Na-2H]- 440.04214 191.3
[M]+ 419.06692 196.7
[M]- 419.06802 196.7
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.