CID 123133

3-chloropyridine 1-oxide

Structural Information

Molecular Formula
C5H4ClNO
SMILES
C1=CC(=C[N+](=C1)[O-])Cl
InChI
InChI=1S/C5H4ClNO/c6-5-2-1-3-7(8)4-5/h1-4H
InChIKey
NEXUNCTUUDERGR-UHFFFAOYSA-N
Compound name
3-chloro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

269
Patents

128.99814 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.005416 119.6
[M+Na]+ 151.987358 129.5
[M-H]- 127.990864 120.7
[M+NH4]+ 147.031963 140.3
[M+K]+ 167.961298 122.1
[M+H-H2O]+ 111.995400 119.9
[M+HCOO]- 173.996341 138.8
[M+CH3COO]- 188.011991 159.4
[M+Na-2H]- 149.972806 129.9
[M]+ 128.99759142 118.6
[M]- 128.99868858 118.6
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