CID 2852168

5502-64-7

Structural Information

Molecular Formula
C11H12N2O5
SMILES
C1=CC(=CC=C1NC(=O)CCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O5/c14-10(2-1-3-11(15)16)12-8-4-6-9(7-5-8)13(17)18/h4-7H,1-3H2,(H,12,14)(H,15,16)
InChIKey
LFUGLIZRNPFEON-UHFFFAOYSA-N
Compound name
5-(4-nitroanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

252.07462 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.081896 152.6
[M+Na]+ 275.063838 157.2
[M-H]- 251.067344 154.6
[M+NH4]+ 270.108443 167.3
[M+K]+ 291.037778 151.5
[M+H-H2O]+ 235.071880 150.4
[M+HCOO]- 297.072821 176.1
[M+CH3COO]- 311.088471 187.0
[M+Na-2H]- 273.049286 157.7
[M]+ 252.07407142 151.1
[M]- 252.07516858 151.1
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