CID 394779

1-(carboxylatomethyl)methylpyridinium

Structural Information

Molecular Formula
C8H10NO2
SMILES
C1=CC=[N+](C=C1)CCC(=O)O
InChI
InChI=1S/C8H9NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2/p+1
InChIKey
YERVJCPKZCIOLR-UHFFFAOYSA-O
Compound name
3-pyridin-1-ium-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

64
Patents

152.07115 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.078426 130.9
[M+Na]+ 175.060368 138.3
[M-H]- 151.063874 132.2
[M+NH4]+ 170.104973 149.6
[M+K]+ 191.034308 131.1
[M+H-H2O]+ 135.068410 127.5
[M+HCOO]- 197.069351 152.5
[M+CH3COO]- 211.085001 165.4
[M+Na-2H]- 173.045816 140.3
[M]+ 152.07060142 129.4
[M]- 152.07169858 129.4
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