CID 2825815

4-acetoxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C21H17NO7
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)OC(=O)C
InChI
InChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3
InChIKey
DWIPOVRLZXACPE-UHFFFAOYSA-N
Compound name
[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10778 186.3
[M+Na]+ 418.08972 200.4
[M+NH4]+ 413.13432 191.5
[M+K]+ 434.06366 198.1
[M-H]- 394.09322 191.5
[M+Na-2H]- 416.07517 191.5
[M]+ 395.09995 189.6
[M]- 395.10105 189.6
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.