CID 355394

Nsc608833

Structural Information

Molecular Formula
C20H22N2O8
SMILES
COC1=C(C2=C(C=C1)C(=O)C(CO2)CNC3=CC(=C(C=C3[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C20H22N2O8/c1-26-15-6-5-12-18(23)11(10-30-19(12)20(15)29-4)9-21-13-7-16(27-2)17(28-3)8-14(13)22(24)25/h5-8,11,21H,9-10H2,1-4H3
InChIKey
ZEHUUMPOOHZPLB-UHFFFAOYSA-N
Compound name
3-[(4,5-dimethoxy-2-nitroanilino)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

418.1376 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14488 195.8
[M+Na]+ 441.12682 201.2
[M-H]- 417.13032 204.1
[M+NH4]+ 436.17142 204.4
[M+K]+ 457.10076 197.0
[M+H-H2O]+ 401.13486 190.4
[M+HCOO]- 463.13580 216.6
[M+CH3COO]- 477.15145 225.8
[M+Na-2H]- 439.11227 200.8
[M]+ 418.13705 201.7
[M]- 418.13815 201.7
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.