CID 3061374

79039-09-1

Structural Information

Molecular Formula
C20H16N2O3
SMILES
COCC1CN(C(=O)O1)C2=CC=C(C=C2)C#CC3=CC(=CC=C3)C#N
InChI
InChI=1S/C20H16N2O3/c1-24-14-19-13-22(20(23)25-19)18-9-7-15(8-10-18)5-6-16-3-2-4-17(11-16)12-21/h2-4,7-11,19H,13-14H2,1H3
InChIKey
ABKGIBGQBAKROB-UHFFFAOYSA-N
Compound name
3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethynyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1161 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12338 179.8
[M+Na]+ 355.10532 190.5
[M-H]- 331.10882 183.7
[M+NH4]+ 350.14992 187.7
[M+K]+ 371.07926 182.7
[M+H-H2O]+ 315.11336 162.3
[M+HCOO]- 377.11430 188.3
[M+CH3COO]- 391.12995 185.5
[M+Na-2H]- 353.09077 177.9
[M]+ 332.11555 171.9
[M]- 332.11665 171.9
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.