CID 5278732

Chembl192168

Structural Information

Molecular Formula
C19H15N3O3S
SMILES
CC(CN1C(=O)C2=CC=CC=C2C1=O)OC(=S)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C19H15N3O3S/c1-12(25-19(26)21-14-8-6-13(10-20)7-9-14)11-22-17(23)15-4-2-3-5-16(15)18(22)24/h2-9,12H,11H2,1H3,(H,21,26)
InChIKey
RUTRFYKPFMUHMG-UHFFFAOYSA-N
Compound name
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-cyanophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.0834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09068 194.5
[M+Na]+ 388.07262 204.5
[M-H]- 364.07612 199.7
[M+NH4]+ 383.11722 207.0
[M+K]+ 404.04656 197.5
[M+H-H2O]+ 348.08066 180.3
[M+HCOO]- 410.08160 206.6
[M+CH3COO]- 424.09725 224.7
[M+Na-2H]- 386.05807 192.2
[M]+ 365.08285 192.3
[M]- 365.08395 192.3
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.