CID 3067764

Brn 4558484

Structural Information

Molecular Formula
C13H13Br2N3O3S
SMILES
C1COCCN1CN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C13H13Br2N3O3S/c14-8-5-9(11(19)10(15)6-8)12-16-18(13(22)21-12)7-17-1-3-20-4-2-17/h5-6,19H,1-4,7H2
InChIKey
GUUCVQFKVCBPHE-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.90445 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.91173 157.8
[M+Na]+ 471.89367 169.4
[M-H]- 447.89717 167.1
[M+NH4]+ 466.93827 169.2
[M+K]+ 487.86761 155.6
[M+H-H2O]+ 431.90171 166.4
[M+HCOO]- 493.90265 165.2
[M+CH3COO]- 507.91830 170.4
[M+Na-2H]- 469.87912 160.9
[M]+ 448.90390 193.4
[M]- 448.90500 193.4
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.