CID 2797522

2-(4-amino-3-nitrobenzoyl)benzoic acid

Structural Information

Molecular Formula
C14H10N2O5
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H10N2O5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,18,19)
InChIKey
NYGUWSCZBSDNCA-UHFFFAOYSA-N
Compound name
2-(4-amino-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

178
Patents

286.05896 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.066236 159.7
[M+Na]+ 309.048178 165.5
[M-H]- 285.051684 165.0
[M+NH4]+ 304.092783 172.6
[M+K]+ 325.022118 158.5
[M+H-H2O]+ 269.056220 156.5
[M+HCOO]- 331.057161 182.8
[M+CH3COO]- 345.072811 194.5
[M+Na-2H]- 307.033626 163.6
[M]+ 286.05841142 156.6
[M]- 286.05950858 156.6
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