CID 52542

Cimoxatone

Structural Information

Molecular Formula
C19H18N2O4
SMILES
COCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)C#N
InChI
InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3
InChIKey
MVVJINIUPYKZHR-UHFFFAOYSA-N
Compound name
3-[[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

1100
Patents

338.12665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 176.6
[M+Na]+ 361.11587 186.3
[M-H]- 337.11937 183.2
[M+NH4]+ 356.16047 187.3
[M+K]+ 377.08981 181.2
[M+H-H2O]+ 321.12391 160.7
[M+HCOO]- 383.12485 193.6
[M+CH3COO]- 397.14050 218.7
[M+Na-2H]- 359.10132 177.4
[M]+ 338.12610 174.4
[M]- 338.12720 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe