CID 2737255

6-(2-(pyrrolidin-1-yl)ethyl)nicotinic acid

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CCN(C1)CCC2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H16N2O2/c15-12(16)10-3-4-11(13-9-10)5-8-14-6-1-2-7-14/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKey
JNYWIOXOYFVKQG-UHFFFAOYSA-N
Compound name
6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

220.12119 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 150.2
[M+Na]+ 243.110408 155.9
[M-H]- 219.113914 152.3
[M+NH4]+ 238.155013 166.5
[M+K]+ 259.084348 152.9
[M+H-H2O]+ 203.118450 142.0
[M+HCOO]- 265.119391 168.6
[M+CH3COO]- 279.135041 184.6
[M+Na-2H]- 241.095856 152.3
[M]+ 220.12064142 147.5
[M]- 220.12173858 147.5
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