CID 85154

4-(heptyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)

InChIKey

ZRVIYEJYXIDATJ-UHFFFAOYSA-N

Compound name

4-heptoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 802
Patents: 236.14125 Da
Monoisotopic Mass: 4.4
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]+	237.148526	155.7
[M+Na]+	259.130468	161.4
[M-H]-	235.133974	157.4
[M+NH4]+	254.175073	172.8
[M+K]+	275.104408	158.8
[M+H-H2O]+	219.138510	149.2
[M+HCOO]-	281.139451	177.0
[M+CH3COO]-	295.155101	190.9
[M+Na-2H]-	257.115916	158.8
[M]+	236.14070142	158.9
[M]-	236.14179858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe