CID 80420

Heptyl salicylate

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C14H20O3/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10,15H,2-5,8,11H2,1H3

InChIKey

UGHVXXDQKXLCID-UHFFFAOYSA-N

Compound name

heptyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 236.14125 Da
Monoisotopic Mass: 6.3
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	156.0
[M+Na]+	259.130468	161.7
[M-H]-	235.133974	157.7
[M+NH4]+	254.175073	173.2
[M+K]+	275.104408	159.2
[M+H-H2O]+	219.138510	149.5
[M+HCOO]-	281.139451	177.3
[M+CH3COO]-	295.155101	190.3
[M+Na-2H]-	257.115916	159.0
[M]+	236.14070142	159.1
[M]-	236.14179858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe