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

6
Annotation Hits: 0
References: 0
Patents: 373.8837 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	374.890976	183.7
[M+Na]+	396.872918	194.6
[M-H]-	372.876424	186.1
[M+NH4]+	391.917523	194.8
[M+K]+	412.846858	190.3
[M+H-H2O]+	356.880960	175.4
[M+HCOO]-	418.881901	182.2
[M+CH3COO]-	432.897551	214.4
[M+Na-2H]-	394.858366	183.7
[M]+	373.88315142	184.0
[M]-	373.88424858	184.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.