CID 20030732

Ethyl 2,2-dimethyl-3-(4-nitrophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C13H15NO5
SMILES
CCOC(=O)C(C)(C)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO5/c1-4-19-12(16)13(2,3)11(15)9-5-7-10(8-6-9)14(17)18/h5-8H,4H2,1-3H3
InChIKey
YRAVCJPLIKQACT-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

265.09503 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10231 157.3
[M+Na]+ 288.08425 163.0
[M-H]- 264.08775 161.0
[M+NH4]+ 283.12885 172.9
[M+K]+ 304.05819 158.3
[M+H-H2O]+ 248.09229 155.9
[M+HCOO]- 310.09323 179.3
[M+CH3COO]- 324.10888 190.9
[M+Na-2H]- 286.06970 162.8
[M]+ 265.09448 158.9
[M]- 265.09558 158.9
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

patents stripe