CID 3071963

139477-39-7

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]+ 316.111436 173.8
[M+Na]+ 338.093378 184.4
[M-H]- 314.096884 181.3
[M+NH4]+ 333.137983 189.2
[M+K]+ 354.067318 179.4
[M+H-H2O]+ 298.101420 166.0
[M+HCOO]- 360.102361 189.9
[M+CH3COO]- 374.118011 185.6
[M+Na-2H]- 336.078826 169.1
[M]+ 315.10361142 177.5
[M]- 315.10470858 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.