CID 5279654

Chembl370310

Structural Information

Molecular Formula
C23H17NO3S
SMILES
CC(C(=O)NC1=CC=CC2=CC=CC=C21)SC3=CC(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H17NO3S/c1-14(23(27)24-19-12-6-8-15-7-2-3-9-16(15)19)28-21-13-20(25)17-10-4-5-11-18(17)22(21)26/h2-14H,1H3,(H,24,27)
InChIKey
JWLUHHUZVYFGSO-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.09293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10021 188.5
[M+Na]+ 410.08215 195.3
[M-H]- 386.08565 196.3
[M+NH4]+ 405.12675 201.7
[M+K]+ 426.05609 189.2
[M+H-H2O]+ 370.09019 179.8
[M+HCOO]- 432.09113 202.7
[M+CH3COO]- 446.10678 197.9
[M+Na-2H]- 408.06760 191.1
[M]+ 387.09238 190.8
[M]- 387.09348 190.8
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.