CID 6444932

3',5'-dinitro-2',4,4'-trimethoxychalcone

Structural Information

Molecular Formula
C18H16N2O8
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2OC)OC)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O8/c1-26-16-7-5-11(8-13(16)19(22)23)4-6-15(21)12-9-14(20(24)25)18(28-3)10-17(12)27-2/h4-10H,1-3H3/b6-4+
InChIKey
WCLSSGSAUMMORK-GQCTYLIASA-N
Compound name
(E)-1-(2,4-dimethoxy-5-nitrophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.09067 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09795 189.8
[M+Na]+ 411.07989 194.5
[M-H]- 387.08339 196.5
[M+NH4]+ 406.12449 198.7
[M+K]+ 427.05383 184.5
[M+H-H2O]+ 371.08793 189.4
[M+HCOO]- 433.08887 213.4
[M+CH3COO]- 447.10452 209.5
[M+Na-2H]- 409.06534 194.2
[M]+ 388.09012 192.1
[M]- 388.09122 192.1
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.