CID 101345

7498-40-0

Structural Information

Molecular Formula
C12H9N3O3
SMILES
C1=CC=NC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O3/c16-12(14-11-3-1-2-8-13-11)9-4-6-10(7-5-9)15(17)18/h1-8H,(H,13,14,16)
InChIKey
TVVXMFINZFSSKR-UHFFFAOYSA-N
Compound name
4-nitro-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

243.06439 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07167 149.5
[M+Na]+ 266.05361 155.3
[M-H]- 242.05711 155.1
[M+NH4]+ 261.09821 163.8
[M+K]+ 282.02755 148.4
[M+H-H2O]+ 226.06165 145.5
[M+HCOO]- 288.06259 174.8
[M+CH3COO]- 302.07824 187.2
[M+Na-2H]- 264.03906 158.6
[M]+ 243.06384 146.8
[M]- 243.06494 146.8
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

No patent data available for this compound.