CID 5278681

Chembl427545

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CCC1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H18N2O3S/c1-2-13-7-9-14(10-8-13)20-19(25)24-12-11-21-17(22)15-5-3-4-6-16(15)18(21)23/h3-10H,2,11-12H2,1H3,(H,20,25)
InChIKey
UNNQWQRXADADDG-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-ethylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 183.3
[M+Na]+ 377.09304 191.3
[M-H]- 353.09654 189.8
[M+NH4]+ 372.13764 198.2
[M+K]+ 393.06698 185.7
[M+H-H2O]+ 337.10108 175.6
[M+HCOO]- 399.10202 200.0
[M+CH3COO]- 413.11767 214.0
[M+Na-2H]- 375.07849 182.7
[M]+ 354.10327 187.6
[M]- 354.10437 187.6
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.