CID 457632

Sulfone der

Structural Information

Molecular Formula
C22H16N2O4S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C22H16N2O4S/c23-14-5-9-16(10-6-14)29(27,28)17-11-7-15(8-12-17)24-20-13-21(25)18-3-1-2-4-19(18)22(20)26/h1-13,24H,23H2
InChIKey
XZZOFWAFBJMBRM-UHFFFAOYSA-N
Compound name
2-[4-(4-aminophenyl)sulfonylanilino]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

404.08307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09035 192.9
[M+Na]+ 427.07229 201.1
[M-H]- 403.07579 203.1
[M+NH4]+ 422.11689 203.7
[M+K]+ 443.04623 194.5
[M+H-H2O]+ 387.08033 183.5
[M+HCOO]- 449.08127 210.1
[M+CH3COO]- 463.09692 225.5
[M+Na-2H]- 425.05774 197.4
[M]+ 404.08252 193.6
[M]- 404.08362 193.6
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