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]+ 314.10231 171.4
[M+Na]+ 336.08425 177.7
[M-H]- 312.08775 178.3
[M+NH4]+ 331.12885 184.8
[M+K]+ 352.05819 170.7
[M+H-H2O]+ 296.09229 167.6
[M+HCOO]- 358.09323 195.7
[M+CH3COO]- 372.10888 200.3
[M+Na-2H]- 334.06970 175.7
[M]+ 313.09448 173.5
[M]- 313.09558 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.