CID 459102

Ethyl 2-(1,3-benzoxazol-2-yl)-2-ethyl-3-oxo-butanoate

Structural Information

Molecular Formula
C15H17NO4
SMILES
CCC(C1=NC2=CC=CC=C2O1)(C(=O)C)C(=O)OCC
InChI
InChI=1S/C15H17NO4/c1-4-15(10(3)17,14(18)19-5-2)13-16-11-8-6-7-9-12(11)20-13/h6-9H,4-5H2,1-3H3
InChIKey
GMLNFFIRDOHISW-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-benzoxazol-2-yl)-2-ethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.11575 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 162.5
[M+Na]+ 298.10497 170.9
[M-H]- 274.10847 166.8
[M+NH4]+ 293.14957 179.0
[M+K]+ 314.07891 170.1
[M+H-H2O]+ 258.11301 156.2
[M+HCOO]- 320.11395 182.6
[M+CH3COO]- 334.12960 198.1
[M+Na-2H]- 296.09042 167.9
[M]+ 275.11520 169.6
[M]- 275.11630 169.6
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.