CID 98543

Phenyl 2-nitrobenzenesulfonate

Structural Information

Molecular Formula
C12H9NO5S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H9NO5S/c14-13(15)11-8-4-5-9-12(11)19(16,17)18-10-6-2-1-3-7-10/h1-9H
InChIKey
PAWIDEIFQKJVBG-UHFFFAOYSA-N
Compound name
phenyl 2-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

279.02014 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.02742 157.6
[M+Na]+ 302.00936 164.6
[M-H]- 278.01286 164.8
[M+NH4]+ 297.05396 172.5
[M+K]+ 317.98330 157.3
[M+H-H2O]+ 262.01740 154.7
[M+HCOO]- 324.01834 177.8
[M+CH3COO]- 338.03399 187.0
[M+Na-2H]- 299.99481 165.6
[M]+ 279.01959 158.9
[M]- 279.02069 158.9
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.