CID 16205865

4-allyl-2-methoxyphenyl heptanoate

Structural Information

Molecular Formula

C₁₇H₂₄O₃

SMILES

CCCCCCC(=O)OC1=C(C=C(C=C1)CC=C)OC

InChI

InChI=1S/C17H24O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13H,2,4,6-10H2,1,3H3

InChIKey

SSZHJUHMUSGBLF-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-2-enylphenyl) heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.17255 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.179826	166.9
[M+Na]+	299.161768	173.1
[M-H]-	275.165274	169.9
[M+NH4]+	294.206373	183.5
[M+K]+	315.135708	170.1
[M+H-H2O]+	259.169810	160.0
[M+HCOO]-	321.170751	188.9
[M+CH3COO]-	335.186401	202.2
[M+Na-2H]-	297.147216	168.3
[M]+	276.17200142	172.8
[M]-	276.17309858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.