CID 3067755

Brn 4592342

Structural Information

Molecular Formula
C15H9Br2Cl2N3O2S
SMILES
C1=CC(=C(C(=C1)Cl)NCN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O)Cl
InChI
InChI=1S/C15H9Br2Cl2N3O2S/c16-7-4-8(13(23)9(17)5-7)14-21-22(15(25)24-14)6-20-12-10(18)2-1-3-11(12)19/h1-5,20,23H,6H2
InChIKey
DTDCGABPAYTHQM-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-[(2,6-dichloroanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.8159 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.82318 170.4
[M+Na]+ 545.80512 185.0
[M-H]- 521.80862 180.5
[M+NH4]+ 540.84972 182.7
[M+K]+ 561.77906 167.0
[M+H-H2O]+ 505.81316 178.4
[M+HCOO]- 567.81410 174.4
[M+CH3COO]- 581.82975 183.0
[M+Na-2H]- 543.79057 173.0
[M]+ 522.81535 209.3
[M]- 522.81645 209.3
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.