CID 5278686

Chembl365741

Structural Information

Molecular Formula
C18H13N3O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H13N3O3S/c19-11-12-5-7-13(8-6-12)20-18(25)24-10-9-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8H,9-10H2,(H,20,25)
InChIKey
SEDZSYLRNAEFOX-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.06775 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07503 189.5
[M+Na]+ 374.05697 200.3
[M-H]- 350.06047 194.8
[M+NH4]+ 369.10157 202.7
[M+K]+ 390.03091 193.0
[M+H-H2O]+ 334.06501 175.3
[M+HCOO]- 396.06595 202.9
[M+CH3COO]- 410.08160 221.3
[M+Na-2H]- 372.04242 188.6
[M]+ 351.06720 187.5
[M]- 351.06830 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.