CID 95525

N-(4-nitrobenzoyl)glutamic acid

Structural Information

Molecular Formula
C12H12N2O7
SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)
InChIKey
NOJZBJAFCSWMKC-UHFFFAOYSA-N
Compound name
2-[(4-nitrobenzoyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

296.06445 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07173 160.8
[M+Na]+ 319.05367 168.0
[M+NH4]+ 314.09827 163.8
[M+K]+ 335.02761 169.8
[M-H]- 295.05717 159.5
[M+Na-2H]- 317.03912 161.9
[M]+ 296.06390 160.6
[M]- 296.06500 160.6
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