CID 23586

Brn 2622031

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

CCCC1=CC(=C(C(=C1)C(=O)O)OCC=C)CCC

InChI

InChI=1S/C16H22O3/c1-4-7-12-10-13(8-5-2)15(19-9-6-3)14(11-12)16(17)18/h6,10-11H,3-5,7-9H2,1-2H3,(H,17,18)

InChIKey

BVCJNCQYOHKMQL-UHFFFAOYSA-N

Compound name

2-prop-2-enoxy-3,5-dipropylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.1569 Da
Monoisotopic Mass: 4.7
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]+	263.16418	161.8
[M+Na]+	285.14612	168.8
[M-H]-	261.14962	163.9
[M+NH4]+	280.19072	178.4
[M+K]+	301.12006	165.2
[M+H-H2O]+	245.15416	155.6
[M+HCOO]-	307.15510	182.5
[M+CH3COO]-	321.17075	198.5
[M+Na-2H]-	283.13157	162.5
[M]+	262.15635	165.8
[M]-	262.15745	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe