CID 138402810

Dtxsid30891327

Structural Information

Molecular Formula

C₈H₅Cl₃N₂O₅S

SMILES

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

InChI

InChI=1S/C8H5Cl3N2O5S/c9-3-1(7(12)14)4(10)5(11)6(19(16,17)18)2(3)8(13)15/h(H2,12,14)(H2,13,15)(H,16,17,18)

InChIKey

NLCNUAPJCIAONV-UHFFFAOYSA-N

Compound name

2,4-dicarbamoyl-3,5,6-trichlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 0
Patents: 345.89847 Da
Monoisotopic Mass: 0.3
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]+	346.905746	161.0
[M+Na]+	368.887688	171.1
[M-H]-	344.891194	162.9
[M+NH4]+	363.932293	174.9
[M+K]+	384.861628	165.4
[M+H-H2O]+	328.895730	159.6
[M+HCOO]-	390.896671	163.5
[M+CH3COO]-	404.912321	207.6
[M+Na-2H]-	366.873136	159.3
[M]+	345.89792142	164.9
[M]-	345.89901858	164.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.