CID 121902

64724-75-0

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCCC1=C(C(=O)ON1)C=CC=CC=C2C(=NOC2=O)CCC
InChI
InChI=1S/C17H20N2O4/c1-3-8-14-12(16(20)22-18-14)10-6-5-7-11-13-15(9-4-2)19-23-17(13)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3
InChIKey
SBJHIADVIBJMQL-UHFFFAOYSA-N
Compound name
4-[5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

110
Patents

316.1423 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 175.9
[M+Na]+ 339.13152 184.5
[M-H]- 315.13502 180.1
[M+NH4]+ 334.17612 188.4
[M+K]+ 355.10546 180.5
[M+H-H2O]+ 299.13956 169.0
[M+HCOO]- 361.14050 195.0
[M+CH3COO]- 375.15615 201.9
[M+Na-2H]- 337.11697 174.3
[M]+ 316.14175 180.0
[M]- 316.14285 180.0
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