CID 3549051

1-(2,4-dichlorophenyl)-2-[[5-(4-isothiocyanatophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

Structural Information

Molecular Formula
C17H9Cl2N3O2S2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl)N=C=S
InChI
InChI=1S/C17H9Cl2N3O2S2/c18-11-3-6-13(14(19)7-11)15(23)8-26-17-22-21-16(24-17)10-1-4-12(5-2-10)20-9-25/h1-7H,8H2
InChIKey
MGEPFQZVVFAFKA-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-2-[[5-(4-isothiocyanatophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.95132 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.95860 193.2
[M+Na]+ 443.94054 204.9
[M-H]- 419.94404 202.8
[M+NH4]+ 438.98514 204.2
[M+K]+ 459.91448 197.3
[M+H-H2O]+ 403.94858 186.2
[M+HCOO]- 465.94952 198.0
[M+CH3COO]- 479.96517 203.5
[M+Na-2H]- 441.92599 191.3
[M]+ 420.95077 201.7
[M]- 420.95187 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.