CID 266121

Phenyl 4-chloro-3-nitrobenzenesulfonate

Structural Information

Molecular Formula
C12H8ClNO5S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H8ClNO5S/c13-11-7-6-10(8-12(11)14(15)16)20(17,18)19-9-4-2-1-3-5-9/h1-8H
InChIKey
DXNLDBASBALMSX-UHFFFAOYSA-N
Compound name
phenyl 4-chloro-3-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

31
Patents

312.98117 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.98845 163.6
[M+Na]+ 335.97039 171.7
[M-H]- 311.97389 171.0
[M+NH4]+ 331.01499 178.2
[M+K]+ 351.94433 163.2
[M+H-H2O]+ 295.97843 161.9
[M+HCOO]- 357.97937 179.2
[M+CH3COO]- 371.99502 191.9
[M+Na-2H]- 333.95584 170.6
[M]+ 312.98062 167.5
[M]- 312.98172 167.5
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