CID 5279646

Chembl190760

Structural Information

Molecular Formula
C22H15NO3S
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)CSC3=CC(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H15NO3S/c24-19-12-20(22(26)17-10-4-3-9-16(17)19)27-13-21(25)23-18-11-5-7-14-6-1-2-8-15(14)18/h1-12H,13H2,(H,23,25)
InChIKey
DFMRVQSRDUAHJW-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.07727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08455 184.2
[M+Na]+ 396.06649 191.9
[M-H]- 372.06999 192.1
[M+NH4]+ 391.11109 198.1
[M+K]+ 412.04043 185.3
[M+H-H2O]+ 356.07453 175.5
[M+HCOO]- 418.07547 199.9
[M+CH3COO]- 432.09112 194.2
[M+Na-2H]- 394.05194 188.3
[M]+ 373.07672 186.7
[M]- 373.07782 186.7
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.