CID 291461

1-benzenesulfonyl-4-chloro-2-nitro-benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
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