CID 81636

7216-42-4

Structural Information

Molecular Formula
C6H5NO2
SMILES
C1=C[N+](=CC=C1C=O)[O-]
InChI
InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H
InChIKey
ZAZQKVZJRMHPQP-UHFFFAOYSA-N
Compound name
1-oxidopyridin-1-ium-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

123.03203 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03931 120.2
[M+Na]+ 146.02125 129.6
[M-H]- 122.02475 121.8
[M+NH4]+ 141.06585 140.4
[M+K]+ 161.99519 123.5
[M+H-H2O]+ 106.02929 119.5
[M+HCOO]- 168.03023 144.3
[M+CH3COO]- 182.04588 159.3
[M+Na-2H]- 144.00670 130.7
[M]+ 123.03148 118.5
[M]- 123.03258 118.5
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