CID 5278723

Chembl194655

Structural Information

Molecular Formula
C13H13ClN2O3S
SMILES
C1CC(=O)N(C1=O)CCOC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN2O3S/c14-9-1-3-10(4-2-9)15-13(20)19-8-7-16-11(17)5-6-12(16)18/h1-4H,5-8H2,(H,15,20)
InChIKey
CMKGWWIYYSUCEU-UHFFFAOYSA-N
Compound name
O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.03354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04082 169.5
[M+Na]+ 335.02276 177.6
[M-H]- 311.02626 175.2
[M+NH4]+ 330.06736 185.9
[M+K]+ 350.99670 172.2
[M+H-H2O]+ 295.03080 163.1
[M+HCOO]- 357.03174 182.3
[M+CH3COO]- 371.04739 201.2
[M+Na-2H]- 333.00821 167.8
[M]+ 312.03299 172.9
[M]- 312.03409 172.9
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.