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

27
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 134.2
[M+Na]+ 207.00124 141.8
[M-H]- 183.00474 134.7
[M+NH4]+ 202.04584 149.6
[M+K]+ 222.97518 131.7
[M+H-H2O]+ 167.00928 137.5
[M+HCOO]- 229.01022 156.3
[M+CH3COO]- 243.02587 163.2
[M+Na-2H]- 204.98669 143.4
[M]+ 184.01147 130.1
[M]- 184.01257 130.1
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

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