CID 118388619

Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC1=CCCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO2/c1-12-6-5-9-15(10-12)14(16)17-11-13-7-3-2-4-8-13/h2-4,6-8H,5,9-11H2,1H3
InChIKey
KKFOSQDYSCWVGP-UHFFFAOYSA-N
Compound name
benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

231.12593 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 153.1
[M+Na]+ 254.11515 158.7
[M-H]- 230.11865 157.8
[M+NH4]+ 249.15975 169.4
[M+K]+ 270.08909 156.0
[M+H-H2O]+ 214.12319 144.9
[M+HCOO]- 276.12413 173.0
[M+CH3COO]- 290.13978 189.2
[M+Na-2H]- 252.10060 157.3
[M]+ 231.12538 151.6
[M]- 231.12648 151.6
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