CID 69986

Picolinic acid n-oxide

Structural Information

Molecular Formula
C6H5NO3
SMILES
C1=CC=[N+](C(=C1)C(=O)O)[O-]
InChI
InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
InChIKey
FHYMLBVGNFVFBT-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

904
Patents

139.02695 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03423 123.4
[M+Na]+ 162.01617 132.0
[M-H]- 138.01967 123.7
[M+NH4]+ 157.06077 142.1
[M+K]+ 177.99011 125.7
[M+H-H2O]+ 122.02421 122.8
[M+HCOO]- 184.02515 145.2
[M+CH3COO]- 198.04080 159.0
[M+Na-2H]- 160.00162 132.3
[M]+ 139.02640 120.5
[M]- 139.02750 120.5
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