CID 11494502

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

Structural Information

Molecular Formula
C22H15NO3S
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H15NO3S/c24-20-17-13-7-8-14-18(17)21(25)22(27(26)16-11-5-2-6-12-16)19(20)23-15-9-3-1-4-10-15/h1-14,23H
InChIKey
IDPBPETUFNXKIU-UHFFFAOYSA-N
Compound name
2-anilino-3-(benzenesulfinyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.07727 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08455 185.1
[M+Na]+ 396.06649 192.9
[M-H]- 372.06999 195.6
[M+NH4]+ 391.11109 197.7
[M+K]+ 412.04043 186.2
[M+H-H2O]+ 356.07453 175.7
[M+HCOO]- 418.07547 202.4
[M+CH3COO]- 432.09112 195.4
[M+Na-2H]- 394.05194 188.2
[M]+ 373.07672 186.2
[M]- 373.07782 186.2
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.