CID 74475

Bis(4-chloro-3-nitrophenyl) sulphone

Structural Information

Molecular Formula
C12H6Cl2N2O6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H6Cl2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
YSEMNCKHWQEMTC-UHFFFAOYSA-N
Compound name
1-chloro-4-(4-chloro-3-nitrophenyl)sulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

390
Patents

375.93237 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.93965 179.0
[M+Na]+ 398.92159 185.1
[M-H]- 374.92509 185.0
[M+NH4]+ 393.96619 189.8
[M+K]+ 414.89553 172.3
[M+H-H2O]+ 358.92963 182.4
[M+HCOO]- 420.93057 189.2
[M+CH3COO]- 434.94622 198.5
[M+Na-2H]- 396.90704 185.2
[M]+ 375.93182 180.9
[M]- 375.93292 180.9
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