CID 6481943

2-(2,4-dichlorophenoxy)-n-[5-(4-pyrrol-1-ylbut-2-ynylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

Structural Information

Molecular Formula
C18H14Cl2N4O2S2
SMILES
C1=CN(C=C1)CC#CCSC2=NN=C(S2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2N4O2S2/c19-13-5-6-15(14(20)11-13)26-12-16(25)21-17-22-23-18(28-17)27-10-4-3-9-24-7-1-2-8-24/h1-2,5-8,11H,9-10,12H2,(H,21,22,25)
InChIKey
NNYOJSRKXQJRDM-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenoxy)-N-[5-(4-pyrrol-1-ylbut-2-ynylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.99353 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.00081 205.9
[M+Na]+ 474.98275 218.8
[M-H]- 450.98625 210.1
[M+NH4]+ 470.02735 215.5
[M+K]+ 490.95669 210.2
[M+H-H2O]+ 434.99079 192.2
[M+HCOO]- 496.99173 205.8
[M+CH3COO]- 511.00738 212.9
[M+Na-2H]- 472.96820 200.5
[M]+ 451.99298 208.8
[M]- 451.99408 208.8
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.