CID 3071964

Brn 4823842

Structural Information

Molecular Formula

C₂₁H₁₉N₃O₂S

SMILES

CCCC1=NN=C(S1)N2C(=O)CC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H19N3O2S/c1-2-9-17-22-23-20(27-17)24-18(25)14-21(19(24)26,15-10-5-3-6-11-15)16-12-7-4-8-13-16/h3-8,10-13H,2,9,14H2,1H3

InChIKey

QORLRBNVAYNJSS-UHFFFAOYSA-N

Compound name

3,3-diphenyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.1198 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.127076	189.1
[M+Na]+	400.109018	199.0
[M-H]-	376.112524	199.3
[M+NH4]+	395.153623	203.0
[M+K]+	416.082958	192.6
[M+H-H2O]+	360.117060	179.8
[M+HCOO]-	422.118001	205.0
[M+CH3COO]-	436.133651	199.7
[M+Na-2H]-	398.094466	186.1
[M]+	377.11925142	191.8
[M]-	377.12034858	191.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.