CID 5279647

Chembl188772

Structural Information

Molecular Formula
C19H15NO3S
SMILES
CC(C(=O)NC1=CC=CC=C1)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H15NO3S/c1-12(19(23)20-13-7-3-2-4-8-13)24-17-11-16(21)14-9-5-6-10-15(14)18(17)22/h2-12H,1H3,(H,20,23)
InChIKey
NHBBXXYJZAXYLT-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.07727 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08455 176.0
[M+Na]+ 360.06649 182.6
[M-H]- 336.06999 183.2
[M+NH4]+ 355.11109 190.4
[M+K]+ 376.04043 177.4
[M+H-H2O]+ 320.07453 168.0
[M+HCOO]- 382.07547 192.0
[M+CH3COO]- 396.09112 212.0
[M+Na-2H]- 358.05194 177.7
[M]+ 337.07672 177.8
[M]- 337.07782 177.8
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.