CID 362494

Nsc626517

Structural Information

Molecular Formula
C14H9N3O7
SMILES
C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O7/c18-13(8-1-3-9(4-2-8)16(21)22)15-12-6-5-10(17(23)24)7-11(12)14(19)20/h1-7H,(H,15,18)(H,19,20)
InChIKey
XIBQBHVJHOIQIH-UHFFFAOYSA-N
Compound name
5-nitro-2-[(4-nitrobenzoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.04404 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05132 168.3
[M+Na]+ 354.03326 171.7
[M-H]- 330.03676 173.6
[M+NH4]+ 349.07786 177.9
[M+K]+ 370.00720 161.5
[M+H-H2O]+ 314.04130 168.7
[M+HCOO]- 376.04224 191.9
[M+CH3COO]- 390.05789 196.1
[M+Na-2H]- 352.01871 174.9
[M]+ 331.04349 164.3
[M]- 331.04459 164.3
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

No patent data available for this compound.