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]+ 342.060836 173.0
[M+Na]+ 364.042778 180.6
[M-H]- 340.046284 182.0
[M+NH4]+ 359.087383 184.6
[M+K]+ 380.016718 175.6
[M+H-H2O]+ 324.050820 168.4
[M+HCOO]- 386.051761 196.1
[M+CH3COO]- 400.067411 204.3
[M+Na-2H]- 362.028226 181.0
[M]+ 341.05301142 177.5
[M]- 341.05410858 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.