CID 16205585

Einecs 285-926-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.0868 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.094076 134.0
[M+Na]+ 189.076018 142.9
[M-H]- 165.079524 135.9
[M+NH4]+ 184.120623 152.8
[M+K]+ 205.049958 135.5
[M+H-H2O]+ 149.084060 131.0
[M+HCOO]- 211.085001 155.2
[M+CH3COO]- 225.100651 170.6
[M+Na-2H]- 187.061466 141.6
[M]+ 166.08625142 133.6
[M]- 166.08734858 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.