CID 510778

2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid

Structural Information

Molecular Formula
C16H10Cl3NO6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=C(C=C(C=C2Cl)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H10Cl3NO6S/c17-9-5-11(18)15(12(19)6-9)27(25,26)20-10-3-1-2-8(4-10)13(21)7-14(22)16(23)24/h1-6,20H,7H2,(H,23,24)
InChIKey
QCGWMEJOBPNXMP-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.92944 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.93672 184.3
[M+Na]+ 471.91866 192.5
[M-H]- 447.92216 189.6
[M+NH4]+ 466.96326 194.4
[M+K]+ 487.89260 186.9
[M+H-H2O]+ 431.92670 180.8
[M+HCOO]- 493.92764 185.8
[M+CH3COO]- 507.94329 223.0
[M+Na-2H]- 469.90411 183.6
[M]+ 448.92889 192.2
[M]- 448.92999 192.2
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.