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]+ 232.133206 153.1
[M+Na]+ 254.115148 158.7
[M-H]- 230.118654 157.8
[M+NH4]+ 249.159753 169.4
[M+K]+ 270.089088 156.0
[M+H-H2O]+ 214.123190 144.9
[M+HCOO]- 276.124131 173.0
[M+CH3COO]- 290.139781 189.2
[M+Na-2H]- 252.100596 157.3
[M]+ 231.12538142 151.6
[M]- 231.12647858 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