CID 162420307

Dtxsid201021477

Structural Information

Molecular Formula
C8H6Cl2N2O8S2
SMILES
C1(=C(C(=C(C(=C1Cl)C(=O)N)S(=O)(=O)O)Cl)S(=O)(=O)O)C(=O)N
InChI
InChI=1S/C8H6Cl2N2O8S2/c9-3-1(7(11)13)5(21(15,16)17)4(10)6(22(18,19)20)2(3)8(12)14/h(H2,11,13)(H2,12,14)(H,15,16,17)(H,18,19,20)
InChIKey
MTUJZIXTGNBGGD-UHFFFAOYSA-N
Compound name
4,6-dicarbamoyl-2,5-dichlorobenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

391.89426 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.90154 168.0
[M+Na]+ 414.88348 175.7
[M-H]- 390.88698 168.6
[M+NH4]+ 409.92808 178.3
[M+K]+ 430.85742 169.9
[M+H-H2O]+ 374.89152 165.5
[M+HCOO]- 436.89246 167.8
[M+CH3COO]- 450.90811 211.2
[M+Na-2H]- 412.86893 168.8
[M]+ 391.89371 172.4
[M]- 391.89481 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.