CID 139595145

Dtxsid601021512

Structural Information

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

2D Structure

compound 2d structure
4
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]+ 328.89518 168.7
[M+Na]+ 350.87712 181.8
[M-H]- 326.88062 171.6
[M+NH4]+ 345.92172 182.8
[M+K]+ 366.85106 176.4
[M+H-H2O]+ 310.88516 161.3
[M+HCOO]- 372.88610 169.8
[M+CH3COO]- 386.90175 211.6
[M+Na-2H]- 348.86257 167.6
[M]+ 327.88735 168.6
[M]- 327.88845 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.