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]+ 313.988446 163.6
[M+Na]+ 335.970388 171.7
[M-H]- 311.973894 171.0
[M+NH4]+ 331.014993 178.2
[M+K]+ 351.944328 163.2
[M+H-H2O]+ 295.978430 161.9
[M+HCOO]- 357.979371 179.2
[M+CH3COO]- 371.995021 191.9
[M+Na-2H]- 333.955836 170.6
[M]+ 312.98062142 167.5
[M]- 312.98171858 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.