CID 11661351

2-(benzenesulfinyl)-3-(4-methoxyanilino)naphthalene-1,4-dione

Structural Information

Molecular Formula
C23H17NO4S
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H17NO4S/c1-28-16-13-11-15(12-14-16)24-20-21(25)18-9-5-6-10-19(18)22(26)23(20)29(27)17-7-3-2-4-8-17/h2-14,24H,1H3
InChIKey
HSHBLHDNWMYWOU-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-methoxyanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.08783 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09511 193.0
[M+Na]+ 426.07705 200.7
[M-H]- 402.08055 203.5
[M+NH4]+ 421.12165 204.3
[M+K]+ 442.05099 194.7
[M+H-H2O]+ 386.08509 183.2
[M+HCOO]- 448.08603 209.9
[M+CH3COO]- 462.10168 202.8
[M+Na-2H]- 424.06250 195.0
[M]+ 403.08728 196.1
[M]- 403.08838 196.1
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

No patent data available for this compound.