CID 80440

1-(carboxymethyl)pyridinium chloride

Structural Information

Molecular Formula
C7H8NO2
SMILES
C1=CC=[N+](C=C1)CC(=O)O
InChI
InChI=1S/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2/p+1
InChIKey
GJJPLKJBULCRQI-UHFFFAOYSA-O
Compound name
2-pyridin-1-ium-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

377
Patents

138.0555 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.06278 126.1
[M+Na]+ 161.04472 134.0
[M-H]- 137.04822 127.6
[M+NH4]+ 156.08932 145.4
[M+K]+ 177.01866 127.0
[M+H-H2O]+ 121.05276 123.0
[M+HCOO]- 183.05370 148.0
[M+CH3COO]- 197.06935 162.3
[M+Na-2H]- 159.03017 136.0
[M]+ 138.05495 124.2
[M]- 138.05605 124.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe