CID 6451155

Isoxadifen-ethyl

Structural Information

Molecular Formula
C18H17NO3
SMILES
CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKey
MWKVXOJATACCCH-UHFFFAOYSA-N
Compound name
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

11681
Patents

295.12085 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 168.2
[M+Na]+ 318.11007 175.3
[M-H]- 294.11357 177.4
[M+NH4]+ 313.15467 183.9
[M+K]+ 334.08401 172.9
[M+H-H2O]+ 278.11811 159.5
[M+HCOO]- 340.11905 189.7
[M+CH3COO]- 354.13470 180.2
[M+Na-2H]- 316.09552 172.7
[M]+ 295.12030 170.1
[M]- 295.12140 170.1
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