CID 3286706

2-methyl-3-(4-nitrophenoxy)-4-oxo-4h-chromen-7-yl acetate

Structural Information

Molecular Formula
C18H13NO7
SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13NO7/c1-10-18(26-13-5-3-12(4-6-13)19(22)23)17(21)15-8-7-14(25-11(2)20)9-16(15)24-10/h3-9H,1-2H3
InChIKey
QQFJOBXIGIQEQN-UHFFFAOYSA-N
Compound name
[2-methyl-3-(4-nitrophenoxy)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.0692 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07648 177.8
[M+Na]+ 378.05842 185.9
[M-H]- 354.06192 187.0
[M+NH4]+ 373.10302 189.2
[M+K]+ 394.03236 180.8
[M+H-H2O]+ 338.06646 173.3
[M+HCOO]- 400.06740 200.5
[M+CH3COO]- 414.08305 208.6
[M+Na-2H]- 376.04387 184.7
[M]+ 355.06865 183.0
[M]- 355.06975 183.0
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.