CID 5761917

P-(hexyloxy)cinnamic acid

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CCCCCCOC1=CC=C(C=C1)/C=C/C(=O)O

InChI

InChI=1S/C15H20O3/c1-2-3-4-5-12-18-14-9-6-13(7-10-14)8-11-15(16)17/h6-11H,2-5,12H2,1H3,(H,16,17)/b11-8+

InChIKey

YUPOGZHOMDSGCD-DHZHZOJOSA-N

Compound name

(E)-3-(4-hexoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 248.14125 Da
Monoisotopic Mass: 4.2
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]+	249.148526	159.1
[M+Na]+	271.130468	164.7
[M-H]-	247.133974	160.6
[M+NH4]+	266.175073	175.7
[M+K]+	287.104408	161.3
[M+H-H2O]+	231.138510	152.5
[M+HCOO]-	293.139451	180.3
[M+CH3COO]-	307.155101	192.4
[M+Na-2H]-	269.115916	161.7
[M]+	248.14070142	161.9
[M]-	248.14179858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe