CID 3055063

Heptanoyl salicylic acid

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCCCCCC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C14H18O4/c1-2-3-4-5-10-13(15)18-12-9-7-6-8-11(12)14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17)

InChIKey

IRAFVNYAJKOAJA-UHFFFAOYSA-N

Compound name

2-heptanoyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 16
Patents: 250.12051 Da
Monoisotopic Mass: 3.6
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]+	251.127786	157.6
[M+Na]+	273.109728	163.3
[M-H]-	249.113234	159.3
[M+NH4]+	268.154333	173.9
[M+K]+	289.083668	161.2
[M+H-H2O]+	233.117770	151.1
[M+HCOO]-	295.118711	178.3
[M+CH3COO]-	309.134361	192.3
[M+Na-2H]-	271.095176	159.5
[M]+	250.11996142	160.8
[M]-	250.12105858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe