CID 138402811

Dtxsid50891329

Structural Information

Molecular Formula
C8H4Cl2N2O7S2
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C(=O)N)S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C8H4Cl2N2O7S2/c9-4-2(1-11)6(20(14,15)16)5(10)7(21(17,18)19)3(4)8(12)13/h(H2,12,13)(H,14,15,16)(H,17,18,19)
InChIKey
JOXRNCACMLEFME-UHFFFAOYSA-N
Compound name
4-carbamoyl-2,5-dichloro-6-cyanobenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

373.8837 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.89098 183.7
[M+Na]+ 396.87292 194.6
[M-H]- 372.87642 186.1
[M+NH4]+ 391.91752 194.8
[M+K]+ 412.84686 190.3
[M+H-H2O]+ 356.88096 175.4
[M+HCOO]- 418.88190 182.2
[M+CH3COO]- 432.89755 214.4
[M+Na-2H]- 394.85837 183.7
[M]+ 373.88315 184.0
[M]- 373.88425 184.0
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.