CID 3022023

Ethyl 3-ethyl-2-methyl-4-propoxybenzoate

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCOC1=C(C(=C(C=C1)C(=O)OCC)C)CC
InChI
InChI=1S/C15H22O3/c1-5-10-18-14-9-8-13(15(16)17-7-3)11(4)12(14)6-2/h8-9H,5-7,10H2,1-4H3
InChIKey
BPBJNHAIRBGRNJ-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-2-methyl-4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 158.9
[M+Na]+ 273.14611 171.1
[M+NH4]+ 268.19071 166.1
[M+K]+ 289.12005 164.5
[M-H]- 249.14961 160.3
[M+Na-2H]- 271.13156 163.7
[M]+ 250.15634 161.0
[M]- 250.15744 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.