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]+ 279.15908 165.2
[M+Na]+ 301.14102 171.0
[M-H]- 277.14452 168.4
[M+NH4]+ 296.18562 181.4
[M+K]+ 317.11496 169.9
[M+H-H2O]+ 261.14906 158.9
[M+HCOO]- 323.15000 185.3
[M+CH3COO]- 337.16565 201.2
[M+Na-2H]- 299.12647 167.6
[M]+ 278.15125 170.7
[M]- 278.15235 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.