CID 3067765

Brn 4569957

Structural Information

Molecular Formula
C16H13Br2N3O2S
SMILES
CN(CN1C(=S)OC(=N1)C2=C(C(=CC(=C2)Br)Br)O)C3=CC=CC=C3
InChI
InChI=1S/C16H13Br2N3O2S/c1-20(11-5-3-2-4-6-11)9-21-16(24)23-15(19-21)12-7-10(17)8-13(18)14(12)22/h2-8,22H,9H2,1H3
InChIKey
AUCCTPSYSSHTEM-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-[(N-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.90952 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.91680 170.7
[M+Na]+ 491.89874 166.9
[M+NH4]+ 486.94334 172.1
[M+K]+ 507.87268 173.1
[M-H]- 467.90224 173.8
[M+Na-2H]- 489.88419 173.0
[M]+ 468.90897 170.3
[M]- 468.91007 170.3
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.