CID 5278731

Chembl195397

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC1=CC=C(C=C1)NC(=S)OC(C)CN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H18N2O3S/c1-12-7-9-14(10-8-12)20-19(25)24-13(2)11-21-17(22)15-5-3-4-6-16(15)18(21)23/h3-10,13H,11H2,1-2H3,(H,20,25)
InChIKey
FMUURKRDIRULEA-UHFFFAOYSA-N
Compound name
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-methylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 183.4
[M+Na]+ 377.09304 191.1
[M-H]- 353.09654 190.0
[M+NH4]+ 372.13764 198.2
[M+K]+ 393.06698 186.0
[M+H-H2O]+ 337.10108 176.0
[M+HCOO]- 399.10202 199.0
[M+CH3COO]- 413.11767 214.9
[M+Na-2H]- 375.07849 181.8
[M]+ 354.10327 187.1
[M]- 354.10437 187.1
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.