CID 5279641

Chembl188364

Structural Information

Molecular Formula
C18H13NO3S
SMILES
C1=CC=C(C=C1)NC(=O)CSC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H13NO3S/c20-15-10-16(18(22)14-9-5-4-8-13(14)15)23-11-17(21)19-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)
InChIKey
NHRZEWNQIFSXGE-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.0616 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06888 171.6
[M+Na]+ 346.05082 179.0
[M-H]- 322.05432 179.0
[M+NH4]+ 341.09542 186.6
[M+K]+ 362.02476 173.5
[M+H-H2O]+ 306.05886 163.6
[M+HCOO]- 368.05980 189.0
[M+CH3COO]- 382.07545 208.2
[M+Na-2H]- 344.03627 174.8
[M]+ 323.06105 173.6
[M]- 323.06215 173.6
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.