CID 5278660

Chembl364021

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
C1CCC(CC1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H20N2O3S/c20-15-13-8-4-5-9-14(13)16(21)19(15)10-11-22-17(23)18-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)
InChIKey
HIESHIFWNRCJEV-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-cyclohexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.11948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 177.0
[M+Na]+ 355.10870 182.0
[M-H]- 331.11220 182.2
[M+NH4]+ 350.15330 192.3
[M+K]+ 371.08264 177.4
[M+H-H2O]+ 315.11674 169.6
[M+HCOO]- 377.11768 190.1
[M+CH3COO]- 391.13333 208.0
[M+Na-2H]- 353.09415 175.4
[M]+ 332.11893 176.0
[M]- 332.12003 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.