CID 510779

4-[3-[(2,4-dichloro-5-methyl-phenyl)sulfonylamino]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H13Cl2NO6S
SMILES
CC1=CC(=C(C=C1Cl)Cl)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H13Cl2NO6S/c1-9-5-16(13(19)7-12(9)18)27(25,26)20-11-4-2-3-10(6-11)14(21)8-15(22)17(23)24/h2-7,20H,8H2,1H3,(H,23,24)
InChIKey
JRLUIVKOGIBAEU-UHFFFAOYSA-N
Compound name
4-[3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.98407 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.99135 185.5
[M+Na]+ 451.97329 193.5
[M-H]- 427.97679 191.5
[M+NH4]+ 447.01789 196.1
[M+K]+ 467.94723 187.9
[M+H-H2O]+ 411.98133 180.7
[M+HCOO]- 473.98227 191.6
[M+CH3COO]- 487.99792 221.6
[M+Na-2H]- 449.95874 185.0
[M]+ 428.98352 193.4
[M]- 428.98462 193.4
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.