CID 5278662

Chembl192610

Structural Information

Molecular Formula
C21H16N2O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H16N2O3S/c24-19-16-9-3-4-10-17(16)20(25)23(19)12-13-26-21(27)22-18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2,(H,22,27)
InChIKey
GASSPHKUCPZNHJ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.08817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09545 187.2
[M+Na]+ 399.07739 195.6
[M-H]- 375.08089 194.5
[M+NH4]+ 394.12199 201.9
[M+K]+ 415.05133 189.2
[M+H-H2O]+ 359.08543 179.3
[M+HCOO]- 421.08637 203.0
[M+CH3COO]- 435.10202 197.4
[M+Na-2H]- 397.06284 188.8
[M]+ 376.08762 191.0
[M]- 376.08872 191.0
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.