CID 3020149

4-(3-oxobutyl)phenyl 2-methylbutyrate

Structural Information

Molecular Formula
C15H20O3
SMILES
CCC(C)C(=O)OC1=CC=C(C=C1)CCC(=O)C
InChI
InChI=1S/C15H20O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h7-11H,4-6H2,1-3H3
InChIKey
DTINVFQEAGADMV-UHFFFAOYSA-N
Compound name
[4-(3-oxobutyl)phenyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 158.4
[M+Na]+ 271.13047 164.0
[M-H]- 247.13397 161.6
[M+NH4]+ 266.17507 175.7
[M+K]+ 287.10441 162.5
[M+H-H2O]+ 231.13851 151.9
[M+HCOO]- 293.13945 179.1
[M+CH3COO]- 307.15510 196.8
[M+Na-2H]- 269.11592 159.1
[M]+ 248.14070 161.9
[M]- 248.14180 161.9
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.