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
4
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 161.0
[M+Na]+ 368.88769 171.1
[M-H]- 344.89119 162.9
[M+NH4]+ 363.93229 174.9
[M+K]+ 384.86163 165.4
[M+H-H2O]+ 328.89573 159.6
[M+HCOO]- 390.89667 163.5
[M+CH3COO]- 404.91232 207.6
[M+Na-2H]- 366.87314 159.3
[M]+ 345.89792 164.9
[M]- 345.89902 164.9
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.