CID 41021

Acetic acid, phenoxy-, 1-(2-(4-morpholinyl)ethyl)-1-phenyl-3-butynyl ester, hydrochloride

Structural Information

Molecular Formula
C24H27NO4
SMILES
C#CCC(CCN1CCOCC1)(C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C24H27NO4/c1-2-13-24(21-9-5-3-6-10-21,14-15-25-16-18-27-19-17-25)29-23(26)20-28-22-11-7-4-8-12-22/h1,3-12H,13-20H2
InChIKey
QBDJHDMUIFDDGI-UHFFFAOYSA-N
Compound name
(1-morpholin-4-yl-3-phenylhex-5-yn-3-yl) 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.194 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 196.1
[M+Na]+ 416.18322 200.4
[M-H]- 392.18672 199.3
[M+NH4]+ 411.22782 201.6
[M+K]+ 432.15716 194.2
[M+H-H2O]+ 376.19126 179.2
[M+HCOO]- 438.19220 204.9
[M+CH3COO]- 452.20785 222.0
[M+Na-2H]- 414.16867 197.3
[M]+ 393.19345 189.7
[M]- 393.19455 189.7
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.