CID 95207

Phenyl 3-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)10-5-4-8-12(9-10)19(16,17)18-11-6-2-1-3-7-11/h1-9H
InChIKey
ISRIIYJVEICKKW-UHFFFAOYSA-N
Compound name
phenyl 3-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

literature stripe

Patent stripe

patents stripe