CID 95525

Einecs 229-820-9

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

80
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 160.0
[M+Na]+ 319.05367 163.0
[M-H]- 295.05717 160.5
[M+NH4]+ 314.09827 171.7
[M+K]+ 335.02761 158.2
[M+H-H2O]+ 279.06171 157.6
[M+HCOO]- 341.06265 180.3
[M+CH3COO]- 355.07830 192.6
[M+Na-2H]- 317.03912 162.3
[M]+ 296.06390 157.8
[M]- 296.06500 157.8
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