CID 5278676

Chembl371406

Structural Information

Molecular Formula
C17H13ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O3S/c18-11-4-3-5-12(10-11)19-17(24)23-9-8-20-15(21)13-6-1-2-7-14(13)16(20)22/h1-7,10H,8-9H2,(H,19,24)
InChIKey
QIBBYLQIAZIKKE-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.03354 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04082 181.5
[M+Na]+ 383.02276 191.1
[M-H]- 359.02626 188.4
[M+NH4]+ 378.06736 197.1
[M+K]+ 398.99670 184.5
[M+H-H2O]+ 343.03080 174.9
[M+HCOO]- 405.03174 194.3
[M+CH3COO]- 419.04739 211.7
[M+Na-2H]- 381.00821 181.4
[M]+ 360.03299 187.2
[M]- 360.03409 187.2
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.