CID 3481211

3,4-dimethoxy-4'-nitrochalcone

Structural Information

Molecular Formula
C17H15NO5
SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C17H15NO5/c1-22-16-10-4-12(11-17(16)23-2)3-9-15(19)13-5-7-14(8-6-13)18(20)21/h3-11H,1-2H3
InChIKey
VPAWFBROEHJSGP-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09503 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.102306 171.4
[M+Na]+ 336.084248 177.7
[M-H]- 312.087754 178.3
[M+NH4]+ 331.128853 184.8
[M+K]+ 352.058188 170.7
[M+H-H2O]+ 296.092290 167.6
[M+HCOO]- 358.093231 195.7
[M+CH3COO]- 372.108881 200.3
[M+Na-2H]- 334.069696 175.7
[M]+ 313.09448142 173.5
[M]- 313.09557858 173.5
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.