CID 5347181

6-methoxy-5-nitro-3,4-dihydro-1(2h)-naphthalenone o-(3,4,5-trimethoxybenzoyl)oxime

Structural Information

Molecular Formula
C21H22N2O8
SMILES
COC1=C(C2=C(C=C1)/C(=N/OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)/CCC2)[N+](=O)[O-]
InChI
InChI=1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3/b22-15+
InChIKey
LFIRTRQMMKUPNZ-PXLXIMEGSA-N
Compound name
[(E)-(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

430.1376 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.144876 197.4
[M+Na]+ 453.126818 201.8
[M-H]- 429.130324 205.8
[M+NH4]+ 448.171423 207.0
[M+K]+ 469.100758 197.3
[M+H-H2O]+ 413.134860 191.7
[M+HCOO]- 475.135801 219.4
[M+CH3COO]- 489.151451 228.0
[M+Na-2H]- 451.112266 201.1
[M]+ 430.13705142 202.7
[M]- 430.13814858 202.7
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.