CID 162420307

Dtxsid201021477

Structural Information

Molecular Formula

C₈H₆Cl₂N₂O₈S₂

SMILES

C1(=C(C(=C(C(=C1Cl)C(=O)N)S(=O)(=O)O)Cl)S(=O)(=O)O)C(=O)N

InChI

InChI=1S/C8H6Cl2N2O8S2/c9-3-1(7(11)13)5(21(15,16)17)4(10)6(22(18,19)20)2(3)8(12)14/h(H2,11,13)(H2,12,14)(H,15,16,17)(H,18,19,20)

InChIKey

MTUJZIXTGNBGGD-UHFFFAOYSA-N

Compound name

4,6-dicarbamoyl-2,5-dichlorobenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 391.89426 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.901536	168.0
[M+Na]+	414.883478	175.7
[M-H]-	390.886984	168.6
[M+NH4]+	409.928083	178.3
[M+K]+	430.857418	169.9
[M+H-H2O]+	374.891520	165.5
[M+HCOO]-	436.892461	167.8
[M+CH3COO]-	450.908111	211.2
[M+Na-2H]-	412.868926	168.8
[M]+	391.89371142	172.4
[M]-	391.89480858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.