CID 3034783

Pyridinium, 1-(carboxymethyl)-2,4-dimethyl-, inner salt

Structural Information

Molecular Formula
C9H12NO2
SMILES
CC1=CC(=[N+](C=C1)CC(=O)O)C
InChI
InChI=1S/C9H11NO2/c1-7-3-4-10(6-9(11)12)8(2)5-7/h3-5H,6H2,1-2H3/p+1
InChIKey
LRCFAVHRIIYRCZ-UHFFFAOYSA-O
Compound name
2-(2,4-dimethylpyridin-1-ium-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

166.0868 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09408 134.0
[M+Na]+ 189.07602 142.9
[M-H]- 165.07952 135.9
[M+NH4]+ 184.12062 152.8
[M+K]+ 205.04996 135.5
[M+H-H2O]+ 149.08406 131.0
[M+HCOO]- 211.08500 155.2
[M+CH3COO]- 225.10065 170.6
[M+Na-2H]- 187.06147 141.6
[M]+ 166.08625 133.6
[M]- 166.08735 133.6
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.