CID 138402810

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

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
3
Annotation Hits

0
References

0
Patents

345.89847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.90575 171.5
[M+Na]+ 368.88769 181.0
[M+NH4]+ 363.93229 176.0
[M+K]+ 384.86163 176.4
[M-H]- 344.89119 169.8
[M+Na-2H]- 366.87314 172.7
[M]+ 345.89792 173.2
[M]- 345.89902 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.