CID 53957656

3,6-dihydronicotinate

Structural Information

Molecular Formula

SMILES

C1C=C(CN=C1)C(=O)O

InChI

InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h2-3H,1,4H2,(H,8,9)

InChIKey

JITCDRVJVQGRRF-UHFFFAOYSA-N

Compound name

2,5-dihydropyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 16
Patents: 125.047676 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	126.05495	122.3
[M+Na]+	148.03689	129.5
[M-H]-	124.04040	123.2
[M+NH4]+	143.08150	142.2
[M+K]+	164.01083	128.5
[M+H-H2O]+	108.04494	116.5
[M+HCOO]-	170.04588	143.3
[M+CH3COO]-	184.06153	166.5
[M+Na-2H]-	146.02234	129.5
[M]+	125.04713	119.9
[M]-	125.04822	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe