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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 186.4
[M+Na]+ 374.17266 199.7
[M+NH4]+ 369.21726 193.3
[M+K]+ 390.14660 192.6
[M-H]- 350.17616 191.0
[M+Na-2H]- 372.15811 195.1
[M]+ 351.18289 189.6
[M]- 351.18399 189.6
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

No patent data available for this compound.