CID 3047226

63065-25-8

Structural Information

Molecular Formula
C9H12NO2
SMILES
CC1=[N+](C=C(C=C1)C(=O)OC)C
InChI
InChI=1S/C9H12NO2/c1-7-4-5-8(6-10(7)2)9(11)12-3/h4-6H,1-3H3/q+1
InChIKey
BJISBXNHQXQHPW-UHFFFAOYSA-N
Compound name
methyl 1,6-dimethylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

166.0868 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09408 133.4
[M+Na]+ 189.07602 142.8
[M-H]- 165.07952 136.8
[M+NH4]+ 184.12062 153.1
[M+K]+ 205.04996 136.4
[M+H-H2O]+ 149.08406 130.2
[M+HCOO]- 211.08500 156.2
[M+CH3COO]- 225.10065 172.7
[M+Na-2H]- 187.06147 141.5
[M]+ 166.08625 134.9
[M]- 166.08735 134.9
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

patents stripe