CID 5279651

Chembl363964

Structural Information

Molecular Formula
C20H17NO3S
SMILES
CC1=CC=C(C=C1)NC(=O)C(C)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C20H17NO3S/c1-12-7-9-14(10-8-12)21-20(24)13(2)25-18-11-17(22)15-5-3-4-6-16(15)19(18)23/h3-11,13H,1-2H3,(H,21,24)
InChIKey
TUYYXLGPBRNJBG-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.09293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10021 180.3
[M+Na]+ 374.08215 187.2
[M-H]- 350.08565 187.7
[M+NH4]+ 369.12675 194.3
[M+K]+ 390.05609 182.0
[M+H-H2O]+ 334.09019 172.3
[M+HCOO]- 396.09113 195.8
[M+CH3COO]- 410.10678 216.2
[M+Na-2H]- 372.06760 180.8
[M]+ 351.09238 182.8
[M]- 351.09348 182.8
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.