CID 13857

4-picoline n-oxide

Structural Information

Molecular Formula
C6H7NO
SMILES
CC1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey
IWYYIZOHWPCALJ-UHFFFAOYSA-N
Compound name
4-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

1076
Patents

109.052765 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 117.8
[M+Na]+ 132.04198 127.0
[M-H]- 108.04549 119.4
[M+NH4]+ 127.08659 138.7
[M+K]+ 148.01592 121.1
[M+H-H2O]+ 92.050025 117.3
[M+HCOO]- 154.05097 141.5
[M+CH3COO]- 168.06662 158.4
[M+Na-2H]- 130.02743 128.3
[M]+ 109.05222 115.4
[M]- 109.05331 115.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.