CID 3071963

Brn 4821256

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCCC1=NN=C(S1)N2C(=O)C(C(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C16H17N3O2S/c1-3-7-12-17-18-16(22-12)19-14(20)10(2)13(15(19)21)11-8-5-4-6-9-11/h4-6,8-10,13H,3,7H2,1-2H3
InChIKey
WBTJNTHZJDTGON-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-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

315.10416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 173.8
[M+Na]+ 338.09338 184.4
[M-H]- 314.09688 181.3
[M+NH4]+ 333.13798 189.2
[M+K]+ 354.06732 179.4
[M+H-H2O]+ 298.10142 166.0
[M+HCOO]- 360.10236 189.9
[M+CH3COO]- 374.11801 185.6
[M+Na-2H]- 336.07883 169.1
[M]+ 315.10361 177.5
[M]- 315.10471 177.5
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.