CID 466935

1-methylsulfonylsulfonyl-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C11H10N2O4S2
SMILES
CS(=O)(=O)S(=O)(=O)N1C(C=CC2=CC=CC=C21)C#N
InChI
InChI=1S/C11H10N2O4S2/c1-18(14,15)19(16,17)13-10(8-12)7-6-9-4-2-3-5-11(9)13/h2-7,10H,1H3
InChIKey
AXZJXVABHJBUSS-UHFFFAOYSA-N
Compound name
1-methylsulfonylsulfonyl-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0082 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01548 178.6
[M+Na]+ 320.99742 190.0
[M-H]- 297.00092 181.8
[M+NH4]+ 316.04202 192.5
[M+K]+ 336.97136 185.3
[M+H-H2O]+ 281.00546 166.5
[M+HCOO]- 343.00640 184.6
[M+CH3COO]- 357.02205 206.2
[M+Na-2H]- 318.98287 182.5
[M]+ 298.00765 177.1
[M]- 298.00875 177.1
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.