CID 138402812

Dtxsid60891330

Structural Information

Molecular Formula
C8H3Cl3N2O4S
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)S(=O)(=O)O)C(=O)N)Cl
InChI
InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
InChIKey
JNMMKKYUIIQPDG-UHFFFAOYSA-N
Compound name
2-carbamoyl-3,5,6-trichloro-4-cyanobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

0
Patents

327.8879 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.895176 168.7
[M+Na]+ 350.877118 181.8
[M-H]- 326.880624 171.6
[M+NH4]+ 345.921723 182.8
[M+K]+ 366.851058 176.4
[M+H-H2O]+ 310.885160 161.3
[M+HCOO]- 372.886101 169.8
[M+CH3COO]- 386.901751 211.6
[M+Na-2H]- 348.862566 167.6
[M]+ 327.88735142 168.6
[M]- 327.88844858 168.6
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.