CID 54802

81963-87-3

Structural Information

Molecular Formula
C14H15Br2N3O2S
SMILES
C1CCN(CC1)CN2C(=S)OC(=N2)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C14H15Br2N3O2S/c15-9-6-10(12(20)11(16)7-9)13-17-19(14(22)21-13)8-18-4-2-1-3-5-18/h6-7,20H,1-5,8H2
InChIKey
DSOCHZJNXKUWEH-UHFFFAOYSA-N
Compound name
5-(3,5-dibromo-2-hydroxyphenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.92517 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.93245 158.3
[M+Na]+ 469.91439 169.7
[M-H]- 445.91789 167.0
[M+NH4]+ 464.95899 170.8
[M+K]+ 485.88833 154.6
[M+H-H2O]+ 429.92243 166.8
[M+HCOO]- 491.92337 166.0
[M+CH3COO]- 505.93902 170.7
[M+Na-2H]- 467.89984 160.7
[M]+ 446.92462 192.8
[M]- 446.92572 192.8
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.