CID 5278664

Chembl382540

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CC(C)C1=CC=CC=C1NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C20H20N2O3S/c1-13(2)14-7-5-6-10-17(14)21-20(26)25-12-11-22-18(23)15-8-3-4-9-16(15)19(22)24/h3-10,13H,11-12H2,1-2H3,(H,21,26)
InChIKey
SBWBWDSXGDVJFO-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-propan-2-ylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 187.8
[M+Na]+ 391.10870 195.0
[M-H]- 367.11220 194.2
[M+NH4]+ 386.15330 202.0
[M+K]+ 407.08264 189.7
[M+H-H2O]+ 351.11674 180.2
[M+HCOO]- 413.11768 203.1
[M+CH3COO]- 427.13333 217.9
[M+Na-2H]- 389.09415 185.7
[M]+ 368.11893 191.8
[M]- 368.12003 191.8
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.