CID 6444934

2',4'-dimethoxy-4-hydroxy-3,5,5'-trinitrochalcone

Structural Information

Molecular Formula
C17H13N3O10
SMILES
COC1=CC(=C(C=C1C(=O)/C=C/C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C17H13N3O10/c1-29-15-8-16(30-2)11(18(23)24)7-10(15)14(21)4-3-9-5-12(19(25)26)17(22)13(6-9)20(27)28/h3-8,22H,1-2H3/b4-3+
InChIKey
UVZFZILQGWFPRS-ONEGZZNKSA-N
Compound name
(E)-1-(2,4-dimethoxy-5-nitrophenyl)-3-(4-hydroxy-3,5-dinitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.0601 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06738 191.4
[M+Na]+ 442.04932 198.7
[M-H]- 418.05282 197.0
[M+NH4]+ 437.09392 200.2
[M+K]+ 458.02326 193.1
[M+H-H2O]+ 402.05736 173.0
[M+HCOO]- 464.05830 210.7
[M+CH3COO]- 478.07395 207.3
[M+Na-2H]- 440.03477 186.5
[M]+ 419.05955 180.7
[M]- 419.06065 180.7
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.