CID 138402813

Dtxsid20891331

Structural Information

Molecular Formula

C₈H₂Cl₂N₂O₆S₂

SMILES

C(#N)C1=C(C(=C(C(=C1Cl)C#N)S(=O)(=O)O)Cl)S(=O)(=O)O

InChI

InChI=1S/C8H2Cl2N2O6S2/c9-5-3(1-11)7(19(13,14)15)6(10)8(4(5)2-12)20(16,17)18/h(H,13,14,15)(H,16,17,18)

InChIKey

KRIHZDRHCUOOQO-UHFFFAOYSA-N

Compound name

2,5-dichloro-4,6-dicyanobenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 355.87314 Da
Monoisotopic Mass: 0.1
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]+	356.880416	192.2
[M+Na]+	378.862358	204.0
[M-H]-	354.865864	196.8
[M+NH4]+	373.906963	201.9
[M+K]+	394.836298	201.2
[M+H-H2O]+	338.870400	181.0
[M+HCOO]-	400.871341	189.7
[M+CH3COO]-	414.886991	225.2
[M+Na-2H]-	376.847806	190.8
[M]+	355.87259142	189.2
[M]-	355.87368858	189.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.