CID 1800982

1-(4-nitrophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

Structural Information

Molecular Formula
C19H17N3O7S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O7S/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-20-21-19(29-18)30-10-14(23)11-4-6-13(7-5-11)22(24)25/h4-9H,10H2,1-3H3
InChIKey
XPHOKDAUDJKFBE-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-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

431.07874 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08602 198.8
[M+Na]+ 454.06796 205.2
[M-H]- 430.07146 207.8
[M+NH4]+ 449.11256 205.4
[M+K]+ 470.04190 199.0
[M+H-H2O]+ 414.07600 193.3
[M+HCOO]- 476.07694 215.9
[M+CH3COO]- 490.09259 219.6
[M+Na-2H]- 452.05341 200.7
[M]+ 431.07819 206.5
[M]- 431.07929 206.5
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.