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

1
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

patents stripe