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

110
Patents

138.0555 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.06278 125.3
[M+Na]+ 161.04472 134.1
[M-H]- 137.04822 127.2
[M+NH4]+ 156.08932 144.9
[M+K]+ 177.01866 127.2
[M+H-H2O]+ 121.05276 122.5
[M+HCOO]- 183.05370 147.2
[M+CH3COO]- 197.06935 163.4
[M+Na-2H]- 159.03017 134.6
[M]+ 138.05495 123.8
[M]- 138.05605 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