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 165.1
[M+Na]+ 491.89874 177.0
[M-H]- 467.90224 176.2
[M+NH4]+ 486.94334 177.9
[M+K]+ 507.87268 161.9
[M+H-H2O]+ 451.90678 172.2
[M+HCOO]- 513.90772 177.1
[M+CH3COO]- 527.92337 178.2
[M+Na-2H]- 489.88419 168.6
[M]+ 468.90897 202.9
[M]- 468.91007 202.9
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.