CID 3042580

Brn 1990060

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCC(=O)C1=CC=C(C=C1)OC(C)(C)C(=O)OCC
InChI
InChI=1S/C16H22O4/c1-5-7-14(17)12-8-10-13(11-9-12)20-16(3,4)15(18)19-6-2/h8-11H,5-7H2,1-4H3
InChIKey
NFXCDIOSIJJHGN-UHFFFAOYSA-N
Compound name
ethyl 2-(4-butanoylphenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 165.2
[M+Na]+ 301.141018 171.0
[M-H]- 277.144524 168.4
[M+NH4]+ 296.185623 181.4
[M+K]+ 317.114958 169.9
[M+H-H2O]+ 261.149060 158.9
[M+HCOO]- 323.150001 185.3
[M+CH3COO]- 337.165651 201.2
[M+Na-2H]- 299.126466 167.6
[M]+ 278.15125142 170.7
[M]- 278.15234858 170.7
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.