CID 104078

52119-38-7

Structural Information

Molecular Formula
C11H11NO5
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3
InChIKey
DSOJMGUVLXTQSE-UHFFFAOYSA-N
Compound name
ethyl 3-(3-nitrophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

123
Patents

237.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.070996 149.7
[M+Na]+ 260.052938 155.8
[M-H]- 236.056444 153.3
[M+NH4]+ 255.097543 166.2
[M+K]+ 276.026878 151.0
[M+H-H2O]+ 220.060980 147.9
[M+HCOO]- 282.061921 173.8
[M+CH3COO]- 296.077571 184.8
[M+Na-2H]- 258.038386 154.8
[M]+ 237.06317142 151.0
[M]- 237.06426858 151.0
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

patents stripe