CID 24892813

3,6-dihydronicotinic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1C=CC(C=N1)C(=O)O
InChI
InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)
InChIKey
PPOLBRYFPXVWHY-UHFFFAOYSA-N
Compound name
2,5-dihydropyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

125.047676 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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