CID 3840573

22710-07-2

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1=C([N+](=CC=C1)[O-])C
InChI
InChI=1S/C7H9NO/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey
QWLULCKKOHDCIE-UHFFFAOYSA-N
Compound name
2,3-dimethyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

674
Patents

123.06841 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 121.9
[M+Na]+ 146.057628 131.7
[M-H]- 122.061134 123.8
[M+NH4]+ 141.102233 142.7
[M+K]+ 162.031568 125.5
[M+H-H2O]+ 106.065670 121.5
[M+HCOO]- 168.066611 145.3
[M+CH3COO]- 182.082261 162.5
[M+Na-2H]- 144.043076 131.3
[M]+ 123.06786142 120.3
[M]- 123.06895858 120.3
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