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 189.8
[M+Na]+ 418.08972 195.2
[M-H]- 394.09322 198.0
[M+NH4]+ 413.13432 198.8
[M+K]+ 434.06366 190.0
[M+H-H2O]+ 378.09776 184.9
[M+HCOO]- 440.09870 209.6
[M+CH3COO]- 454.11435 216.9
[M+Na-2H]- 416.07517 193.5
[M]+ 395.09995 193.6
[M]- 395.10105 193.6
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.