CID 5278691

Chembl195048

Structural Information

Molecular Formula
C19H19N3O3S
SMILES
CN(C)C1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H19N3O3S/c1-21(2)14-9-7-13(8-10-14)20-19(26)25-12-11-22-17(23)15-5-3-4-6-16(15)18(22)24/h3-10H,11-12H2,1-2H3,(H,20,26)
InChIKey
NEVXDIOEAPPRJU-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.11472 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12200 186.7
[M+Na]+ 392.10394 193.8
[M-H]- 368.10744 194.5
[M+NH4]+ 387.14854 201.2
[M+K]+ 408.07788 189.6
[M+H-H2O]+ 352.11198 178.5
[M+HCOO]- 414.11292 204.8
[M+CH3COO]- 428.12857 222.4
[M+Na-2H]- 390.08939 186.3
[M]+ 369.11417 191.5
[M]- 369.11527 191.5
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.