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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12708 189.1
[M+Na]+ 400.10902 199.0
[M-H]- 376.11252 199.3
[M+NH4]+ 395.15362 203.0
[M+K]+ 416.08296 192.6
[M+H-H2O]+ 360.11706 179.8
[M+HCOO]- 422.11800 205.0
[M+CH3COO]- 436.13365 199.7
[M+Na-2H]- 398.09447 186.1
[M]+ 377.11925 191.8
[M]- 377.12035 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.