CID 65112

3123-13-5

Structural Information

Molecular Formula
C11H12N2O5
SMILES
CC(=O)NC(CO)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10,14H,6H2,1H3,(H,12,15)
InChIKey
MXTCOGZRSFDQTK-UHFFFAOYSA-N
Compound name
N-[3-hydroxy-1-(4-nitrophenyl)-1-oxopropan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

19
Patents

252.07462 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.081896 152.2
[M+Na]+ 275.063838 156.6
[M-H]- 251.067344 154.3
[M+NH4]+ 270.108443 166.9
[M+K]+ 291.037778 151.5
[M+H-H2O]+ 235.071880 150.2
[M+HCOO]- 297.072821 174.8
[M+CH3COO]- 311.088471 187.8
[M+Na-2H]- 273.049286 156.1
[M]+ 252.07407142 150.2
[M]- 252.07516858 150.2
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