CID 14985122

140918-53-2

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

C1=CC(=CC=C1C(=O)O)OCCCCCCCCO

InChI

InChI=1S/C15H22O4/c16-11-5-3-1-2-4-6-12-19-14-9-7-13(8-10-14)15(17)18/h7-10,16H,1-6,11-12H2,(H,17,18)

InChIKey

LRASJGAVDXWHOV-UHFFFAOYSA-N

Compound name

4-(8-hydroxyoctoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 266.1518 Da
Monoisotopic Mass: 4.1
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]+	267.159076	163.6
[M+Na]+	289.141018	168.2
[M-H]-	265.144524	163.5
[M+NH4]+	284.185623	178.6
[M+K]+	305.114958	165.1
[M+H-H2O]+	249.149060	156.8
[M+HCOO]-	311.150001	183.2
[M+CH3COO]-	325.165651	193.5
[M+Na-2H]-	287.126466	165.6
[M]+	266.15125142	166.7
[M]-	266.15234858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe