CID 6477301

Akos001617136

Structural Information

Molecular Formula
C21H22N2O7S
SMILES
COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI
InChI=1S/C21H22N2O7S/c1-25-15-7-6-12(8-16(15)26-2)14(24)11-31-21-23-22-20(30-21)13-9-17(27-3)19(29-5)18(10-13)28-4/h6-10H,11H2,1-5H3
InChIKey
CPMXHXWMJMIWQJ-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.11478 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12206 203.1
[M+Na]+ 469.10400 211.9
[M-H]- 445.10750 212.3
[M+NH4]+ 464.14860 210.6
[M+K]+ 485.07794 210.6
[M+H-H2O]+ 429.11204 193.5
[M+HCOO]- 491.11298 219.3
[M+CH3COO]- 505.12863 229.4
[M+Na-2H]- 467.08945 200.8
[M]+ 446.11423 217.3
[M]- 446.11533 217.3
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.