CID 242624

4-nitronicotinic acid n-oxide

Structural Information

Molecular Formula
C6H4N2O5
SMILES
C1=C[N+](=CC(=C1[N+](=O)[O-])C(=O)O)[O-]
InChI
InChI=1S/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)
InChIKey
OYLXIYDCLHUDQV-UHFFFAOYSA-N
Compound name
4-nitro-1-oxidopyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

184.01202 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01930 136.2
[M+Na]+ 207.00124 149.8
[M+NH4]+ 202.04584 142.7
[M+K]+ 222.97518 150.5
[M-H]- 183.00474 138.0
[M+Na-2H]- 204.98669 140.6
[M]+ 184.01147 138.2
[M]- 184.01257 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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