CID 1549879

2-phenyl-4-piperonylidene-2-oxazolin-5-one

Structural Information

Molecular Formula
C17H11NO4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/3\C(=O)OC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C17H11NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8+
InChIKey
RKXHYEBOSSBZSH-MDWZMJQESA-N
Compound name
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

293.06882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.076096 163.4
[M+Na]+ 316.058038 172.8
[M-H]- 292.061544 175.3
[M+NH4]+ 311.102643 177.6
[M+K]+ 332.031978 171.7
[M+H-H2O]+ 276.066080 157.1
[M+HCOO]- 338.067021 183.6
[M+CH3COO]- 352.082671 176.5
[M+Na-2H]- 314.043486 166.9
[M]+ 293.06827142 166.3
[M]- 293.06936858 166.3
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