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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.