CID 736015

25901-27-3

Structural Information

Molecular Formula
C11H12N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CCCC(=O)O
InChI
InChI=1S/C11H12N2O5/c14-10(5-2-6-11(15)16)12-8-3-1-4-9(7-8)13(17)18/h1,3-4,7H,2,5-6H2,(H,12,14)(H,15,16)
InChIKey
NZLOFCLTCZFBJU-UHFFFAOYSA-N
Compound name
5-(3-nitroanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

252.07462 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 152.6
[M+Na]+ 275.06384 157.2
[M-H]- 251.06734 154.6
[M+NH4]+ 270.10844 167.3
[M+K]+ 291.03778 151.5
[M+H-H2O]+ 235.07188 150.4
[M+HCOO]- 297.07282 176.1
[M+CH3COO]- 311.08847 187.0
[M+Na-2H]- 273.04929 157.7
[M]+ 252.07407 151.1
[M]- 252.07517 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