CID 11567916

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

Structural Information

Molecular Formula
C22H14N2O5S
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H14N2O5S/c25-20-17-8-4-5-9-18(17)21(26)22(30(29)16-6-2-1-3-7-16)19(20)23-14-10-12-15(13-11-14)24(27)28/h1-13,23H
InChIKey
VCIBDHUOMNIDGG-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-nitroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.06235 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06963 193.7
[M+Na]+ 441.05157 198.7
[M-H]- 417.05507 203.7
[M+NH4]+ 436.09617 202.7
[M+K]+ 457.02551 188.9
[M+H-H2O]+ 401.05961 187.7
[M+HCOO]- 463.06055 211.1
[M+CH3COO]- 477.07620 220.7
[M+Na-2H]- 439.03702 198.2
[M]+ 418.06180 193.1
[M]- 418.06290 193.1
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.