CID 728401

Brn 5453348

Structural Information

Molecular Formula
C17H11NO7
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3
InChIKey
RALBTYUFRQPFPB-UHFFFAOYSA-N
Compound name
[3-(2-nitrophenoxy)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

341.05356 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06084 173.0
[M+Na]+ 364.04278 180.6
[M-H]- 340.04628 182.0
[M+NH4]+ 359.08738 184.6
[M+K]+ 380.01672 175.6
[M+H-H2O]+ 324.05082 168.4
[M+HCOO]- 386.05176 196.1
[M+CH3COO]- 400.06741 204.3
[M+Na-2H]- 362.02823 181.0
[M]+ 341.05301 177.5
[M]- 341.05411 177.5
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.