CID 257545

Nsc85651

Structural Information

Molecular Formula
C12H8ClNO4S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO4S/c13-9-5-7-10(8-6-9)19(17,18)12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKey
QKTUYJALSXYYSB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

296.98627 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.99355 160.5
[M+Na]+ 319.97549 168.9
[M-H]- 295.97899 167.8
[M+NH4]+ 315.02009 175.9
[M+K]+ 335.94943 159.7
[M+H-H2O]+ 279.98353 159.0
[M+HCOO]- 341.98447 175.9
[M+CH3COO]- 356.00012 189.8
[M+Na-2H]- 317.96094 167.1
[M]+ 296.98572 163.0
[M]- 296.98682 163.0
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