CID 14138

Heptyl 4-hydroxybenzoate

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCCOC(=O)C1=CC=C(C=C1)O

InChI

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

InChIKey

ZTJORNVITHUQJA-UHFFFAOYSA-N

Compound name

heptyl 4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 9
References: 2407
Patents: 236.14125 Da
Monoisotopic Mass: 4.8
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]+	237.14853	156.0
[M+Na]+	259.13047	161.7
[M-H]-	235.13397	157.7
[M+NH4]+	254.17507	173.2
[M+K]+	275.10441	159.2
[M+H-H2O]+	219.13851	149.5
[M+HCOO]-	281.13945	177.3
[M+CH3COO]-	295.15510	190.3
[M+Na-2H]-	257.11592	159.0
[M]+	236.14070	159.1
[M]-	236.14180	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe