CID 5279649

Chembl186449

Structural Information

Molecular Formula
C20H17NO4S
SMILES
CC(C(=O)NC1=CC=CC=C1OC)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C20H17NO4S/c1-12(20(24)21-15-9-5-6-10-17(15)25-2)26-18-11-16(22)13-7-3-4-8-14(13)19(18)23/h3-12H,1-2H3,(H,21,24)
InChIKey
OHRPMYOEZRGWOV-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.08783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09511 183.5
[M+Na]+ 390.07705 190.2
[M-H]- 366.08055 190.8
[M+NH4]+ 385.12165 196.8
[M+K]+ 406.05099 185.6
[M+H-H2O]+ 350.08509 175.2
[M+HCOO]- 412.08603 199.3
[M+CH3COO]- 426.10168 218.4
[M+Na-2H]- 388.06250 184.3
[M]+ 367.08728 187.5
[M]- 367.08838 187.5
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.