CID 13362434

4-(1-methyl-1,2,3,6-tetrahydropyridine)ethyl benzilate

Structural Information

Molecular Formula
C22H25NO3
SMILES
CN1CCC(=CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H25NO3/c1-23-15-12-18(13-16-23)14-17-26-21(24)22(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,25H,13-17H2,1H3
InChIKey
IJXGSUHJQVQLHW-UHFFFAOYSA-N
Compound name
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 185.9
[M+Na]+ 374.17266 188.7
[M-H]- 350.17616 191.4
[M+NH4]+ 369.21726 195.6
[M+K]+ 390.14660 184.0
[M+H-H2O]+ 334.18070 175.8
[M+HCOO]- 396.18164 201.2
[M+CH3COO]- 410.19729 209.8
[M+Na-2H]- 372.15811 188.7
[M]+ 351.18289 183.4
[M]- 351.18399 183.4
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

No patent data available for this compound.