CID 3020417

85136-66-9

Structural Information

Molecular Formula
C14H9N3O8
SMILES
C1=CC(=C(C=C1C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H9N3O8/c18-12-4-1-7(5-11(12)17(24)25)13(19)15-8-2-3-10(16(22)23)9(6-8)14(20)21/h1-6,18H,(H,15,19)(H,20,21)
InChIKey
KARHQWSVPLKNBE-UHFFFAOYSA-N
Compound name
5-[(4-hydroxy-3-nitrobenzoyl)amino]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.03897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04625 169.8
[M+Na]+ 370.02819 173.2
[M-H]- 346.03169 174.1
[M+NH4]+ 365.07279 178.2
[M+K]+ 386.00213 163.0
[M+H-H2O]+ 330.03623 170.3
[M+HCOO]- 392.03717 192.0
[M+CH3COO]- 406.05282 197.1
[M+Na-2H]- 368.01364 175.9
[M]+ 347.03842 165.7
[M]- 347.03952 165.7
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.