CID 1800983

2-[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C21H21BrN2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3(OCCO3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H21BrN2O6S/c1-25-16-10-13(11-17(26-2)18(16)27-3)19-23-24-20(30-19)31-12-21(28-8-9-29-21)14-4-6-15(22)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3
InChIKey
IZSZZJDSJPYAKQ-UHFFFAOYSA-N
Compound name
2-[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

508.03036 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.03764 199.8
[M+Na]+ 531.01958 211.8
[M-H]- 507.02308 215.3
[M+NH4]+ 526.06418 210.4
[M+K]+ 546.99352 205.7
[M+H-H2O]+ 491.02762 200.2
[M+HCOO]- 553.02856 213.2
[M+CH3COO]- 567.04421 212.5
[M+Na-2H]- 529.00503 200.6
[M]+ 508.02981 228.8
[M]- 508.03091 228.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.