CID 3621

2-carboxy-1-methylpyridin-1-ium iodide

Structural Information

Molecular Formula
C7H8NO2
SMILES
C[N+]1=CC=CC=C1C(=O)O
InChI
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3/p+1
InChIKey
BRTLKRNVNFIOPJ-UHFFFAOYSA-O
Compound name
1-methylpyridin-1-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

138.0555 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.062776 125.3
[M+Na]+ 161.044718 134.1
[M-H]- 137.048224 127.2
[M+NH4]+ 156.089323 144.9
[M+K]+ 177.018658 127.2
[M+H-H2O]+ 121.052760 122.5
[M+HCOO]- 183.053701 147.2
[M+CH3COO]- 197.069351 163.4
[M+Na-2H]- 159.030166 134.6
[M]+ 138.05495142 123.8
[M]- 138.05604858 123.8
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