CID 3067754

1,3,4-oxadiazole-2(3h)-thione, 3-(((2-chlorophenyl)amino)methyl)-5-(3,5-dibromo-2-hydroxyphenyl)-

Structural Information

Molecular Formula
C15H10Br2ClN3O2S
SMILES
C1=CC=C(C(=C1)NCN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O)Cl
InChI
InChI=1S/C15H10Br2ClN3O2S/c16-8-5-9(13(22)10(17)6-8)14-20-21(15(24)23-14)7-19-12-4-2-1-3-11(12)18/h1-6,19,22H,7H2
InChIKey
GZXZMKMJCKCDFD-UHFFFAOYSA-N
Compound name
3-[(2-chloroanilino)methyl]-5-(3,5-dibromo-2-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.8549 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.86218 166.2
[M+Na]+ 511.84412 179.8
[M-H]- 487.84762 176.6
[M+NH4]+ 506.88872 178.9
[M+K]+ 527.81806 162.4
[M+H-H2O]+ 471.85216 173.9
[M+HCOO]- 533.85310 174.3
[M+CH3COO]- 547.86875 179.2
[M+Na-2H]- 509.82957 169.8
[M]+ 488.85435 204.6
[M]- 488.85545 204.6
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.