CID 76904

2,4,6-trimethylpyridine 1-oxide

Structural Information

Molecular Formula
C8H11NO
SMILES
CC1=CC(=[N+](C(=C1)C)[O-])C
InChI
InChI=1S/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
InChIKey
QBNLGSOBSNKMBN-UHFFFAOYSA-N
Compound name
2,4,6-trimethyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

137.08406 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 126.0
[M+Na]+ 160.073278 136.3
[M-H]- 136.076784 128.1
[M+NH4]+ 155.117883 146.5
[M+K]+ 176.047218 129.8
[M+H-H2O]+ 120.081320 125.7
[M+HCOO]- 182.082261 149.0
[M+CH3COO]- 196.097911 166.6
[M+Na-2H]- 158.058726 134.2
[M]+ 137.08351142 125.1
[M]- 137.08460858 125.1
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