CID 43038

59528-35-7

Structural Information

Molecular Formula
C17H13NO6
SMILES
COC1=CC2=C(C=C1)OC(C(=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H13NO6/c1-21-12-3-5-14-11(6-12)7-13(18(19)20)17(24-14)10-2-4-15-16(8-10)23-9-22-15/h2-8,17H,9H2,1H3
InChIKey
PUEHCRFBJIAKTB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-methoxy-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07428 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.081556 171.3
[M+Na]+ 350.063498 178.3
[M-H]- 326.067004 182.0
[M+NH4]+ 345.108103 183.7
[M+K]+ 366.037438 174.7
[M+H-H2O]+ 310.071540 168.5
[M+HCOO]- 372.072481 190.5
[M+CH3COO]- 386.088131 203.1
[M+Na-2H]- 348.048946 180.0
[M]+ 327.07373142 174.5
[M]- 327.07482858 174.5
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.