CID 466936

1-ethylsulfonylsulfonyl-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C12H12N2O4S2
SMILES
CCS(=O)(=O)S(=O)(=O)N1C(C=CC2=CC=CC=C21)C#N
InChI
InChI=1S/C12H12N2O4S2/c1-2-19(15,16)20(17,18)14-11(9-13)8-7-10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3
InChIKey
FTNGRSNMWYKJMC-UHFFFAOYSA-N
Compound name
1-ethylsulfonylsulfonyl-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.02383 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03111 182.1
[M+Na]+ 335.01305 193.2
[M-H]- 311.01655 185.2
[M+NH4]+ 330.05765 195.6
[M+K]+ 350.98699 188.3
[M+H-H2O]+ 295.02109 169.9
[M+HCOO]- 357.02203 187.9
[M+CH3COO]- 371.03768 208.9
[M+Na-2H]- 332.99850 185.7
[M]+ 312.02328 180.9
[M]- 312.02438 180.9
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.