CID 3067766

Brn 4582891

Structural Information

Molecular Formula
C17H15Br2N3O2S
SMILES
CCN(CN1C(=S)OC(=N1)C2=C(C(=CC(=C2)Br)Br)O)C3=CC=CC=C3
InChI
InChI=1S/C17H15Br2N3O2S/c1-2-21(12-6-4-3-5-7-12)10-22-17(25)24-16(20-22)13-8-11(18)9-14(19)15(13)23/h3-9,23H,2,10H2,1H3
InChIKey
ZPKLKJWVZUBQSH-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-[(N-ethylanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.92517 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.93245 168.9
[M+Na]+ 505.91439 180.5
[M-H]- 481.91789 179.9
[M+NH4]+ 500.95899 181.3
[M+K]+ 521.88833 165.2
[M+H-H2O]+ 465.92243 175.9
[M+HCOO]- 527.92337 180.6
[M+CH3COO]- 541.93902 181.6
[M+Na-2H]- 503.89984 172.0
[M]+ 482.92462 207.0
[M]- 482.92572 207.0
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.