CID 56543

93101-38-3

Structural Information

Molecular Formula
C19H25NO3
SMILES
CN1CCC(=CC1)CCOC(=O)C(C2CC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C19H25NO3/c1-20-12-9-15(10-13-20)11-14-23-18(21)19(22,17-7-8-17)16-5-3-2-4-6-16/h2-6,9,17,22H,7-8,10-14H2,1H3
InChIKey
YMGCPBDDLMWGDO-UHFFFAOYSA-N
Compound name
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 174.9
[M+Na]+ 338.17266 179.9
[M-H]- 314.17616 181.2
[M+NH4]+ 333.21726 182.2
[M+K]+ 354.14660 175.7
[M+H-H2O]+ 298.18070 166.3
[M+HCOO]- 360.18164 191.0
[M+CH3COO]- 374.19729 205.7
[M+Na-2H]- 336.15811 177.4
[M]+ 315.18289 175.4
[M]- 315.18399 175.4
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.