CID 135491416

An-806/41205135

Structural Information

Molecular Formula
C20H20N2O6S
SMILES
COC1=C(C=C(C=C1)C2(OCCO2)CSC3=NN=C(O3)C4=CC=C(C=C4)O)OC
InChI
InChI=1S/C20H20N2O6S/c1-24-16-8-5-14(11-17(16)25-2)20(26-9-10-27-20)12-29-19-22-21-18(28-19)13-3-6-15(23)7-4-13/h3-8,11,23H,9-10,12H2,1-2H3
InChIKey
QRLAIKKFKLZWLE-UHFFFAOYSA-N
Compound name
4-[5-[[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.10422 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11150 191.7
[M+Na]+ 439.09344 200.6
[M-H]- 415.09694 204.0
[M+NH4]+ 434.13804 200.8
[M+K]+ 455.06738 200.7
[M+H-H2O]+ 399.10148 185.1
[M+HCOO]- 461.10242 205.8
[M+CH3COO]- 475.11807 202.6
[M+Na-2H]- 437.07889 191.6
[M]+ 416.10367 200.4
[M]- 416.10477 200.4
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.