CID 3058867

Brn 4514039

Structural Information

Molecular Formula
C11H6N2O5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(O2)C#N
InChI
InChI=1S/C11H6N2O5S/c12-7-9-3-6-11(18-9)19(16,17)10-4-1-8(2-5-10)13(14)15/h1-6H
InChIKey
DLWOIIRIGKRTMK-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)sulfonylfuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.99976 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00704 172.7
[M+Na]+ 300.98898 183.2
[M-H]- 276.99248 179.8
[M+NH4]+ 296.03358 186.7
[M+K]+ 316.96292 176.7
[M+H-H2O]+ 260.99702 163.6
[M+HCOO]- 322.99796 189.2
[M+CH3COO]- 337.01361 198.1
[M+Na-2H]- 298.97443 177.5
[M]+ 277.99921 169.6
[M]- 278.00031 169.6
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

No patent data available for this compound.