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

1081
Patents

109.052765 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.060041 117.8
[M+Na]+ 132.041983 127.0
[M-H]- 108.045489 119.4
[M+NH4]+ 127.086588 138.7
[M+K]+ 148.015923 121.1
[M+H-H2O]+ 92.050025 117.3
[M+HCOO]- 154.050966 141.5
[M+CH3COO]- 168.066616 158.4
[M+Na-2H]- 130.027431 128.3
[M]+ 109.05221642 115.4
[M]- 109.05331358 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

literature stripe

Patent stripe

patents stripe