CID 4092026

4-nitro-benzenesulfonic acid 4-chloro-phenyl ester

Structural Information

Molecular Formula
C12H8ClNO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO5S/c13-9-1-5-11(6-2-9)19-20(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKey
ZPIXXIHREKRTLQ-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 160.7
[M+Na]+ 335.97039 175.6
[M+NH4]+ 331.01499 168.4
[M+K]+ 351.94433 170.0
[M-H]- 311.97389 164.9
[M+Na-2H]- 333.95584 169.1
[M]+ 312.98062 164.7
[M]- 312.98172 164.7
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.