CID 3071962

Brn 4822803

Structural Information

Molecular Formula
C15H14ClN3O2S
SMILES
CCCC1=NN=C(S1)N2C(=O)CC(C2=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H14ClN3O2S/c1-2-3-12-17-18-15(22-12)19-13(20)8-11(14(19)21)9-4-6-10(16)7-5-9/h4-7,11H,2-3,8H2,1H3
InChIKey
RKYBHVSUGDDORZ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-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

335.04953 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05681 177.4
[M+Na]+ 358.03875 188.9
[M-H]- 334.04225 184.7
[M+NH4]+ 353.08335 192.7
[M+K]+ 374.01269 182.7
[M+H-H2O]+ 318.04679 169.7
[M+HCOO]- 380.04773 188.9
[M+CH3COO]- 394.06338 188.9
[M+Na-2H]- 356.02420 172.5
[M]+ 335.04898 182.3
[M]- 335.05008 182.3
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.