CID 13362441

3-pyridinemethanol, 1,2,5,6-tetrahydro-1,4-dimethyl-, benzilate (ester), hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₅NO₃

SMILES

CC1=C(CN(CC1)C)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

InChI

InChI=1S/C22H25NO3/c1-17-13-14-23(2)15-18(17)16-26-21(24)22(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,25H,13-16H2,1-2H3

InChIKey

QTEPAWUZPDNRHD-UHFFFAOYSA-N

Compound name

(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl 2-hydroxy-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.18344 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	352.190716	185.9
[M+Na]+	374.172658	189.7
[M-H]-	350.176164	191.9
[M+NH4]+	369.217263	196.0
[M+K]+	390.146598	185.1
[M+H-H2O]+	334.180700	176.1
[M+HCOO]-	396.181641	201.3
[M+CH3COO]-	410.197291	211.0
[M+Na-2H]-	372.158106	188.1
[M]+	351.18289142	183.9
[M]-	351.18398858	183.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.