CID 29946515

886367-99-3

Structural Information

Molecular Formula
C12H16N2O2
SMILES
COC(=O)CCC1=NC2=C(CCCN2)C=C1
InChI
InChI=1S/C12H16N2O2/c1-16-11(15)7-6-10-5-4-9-3-2-8-13-12(9)14-10/h4-5H,2-3,6-8H2,1H3,(H,13,14)
InChIKey
VEKDTUHLWWSRTK-UHFFFAOYSA-N
Compound name
methyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

220.12119 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 150.2
[M+Na]+ 243.11041 156.2
[M-H]- 219.11391 149.7
[M+NH4]+ 238.15501 166.0
[M+K]+ 259.08435 152.9
[M+H-H2O]+ 203.11845 142.3
[M+HCOO]- 265.11939 166.2
[M+CH3COO]- 279.13504 185.8
[M+Na-2H]- 241.09586 155.7
[M]+ 220.12064 148.0
[M]- 220.12174 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe