CID 57901557

Sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate

Structural Information

Molecular Formula
C11H10N2O5S2
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)CCCS(=O)(=O)O)C#N)C#N
InChI
InChI=1S/C11H10N2O5S2/c12-7-9-3-1-4-11(10(9)8-13)19(14,15)5-2-6-20(16,17)18/h1,3-4H,2,5-6H2,(H,16,17,18)
InChIKey
WSGJYCOKDYQLPO-UHFFFAOYSA-N
Compound name
3-(2,3-dicyanophenyl)sulfonylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

314.0031 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01038 195.1
[M+Na]+ 336.99232 204.8
[M-H]- 312.99582 199.3
[M+NH4]+ 332.03692 204.8
[M+K]+ 352.96626 202.6
[M+H-H2O]+ 297.00036 180.6
[M+HCOO]- 359.00130 198.3
[M+CH3COO]- 373.01695 223.4
[M+Na-2H]- 334.97777 193.9
[M]+ 314.00255 190.4
[M]- 314.00365 190.4
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

patents stripe