CID 74352

1706-69-0

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CCCCCCCCC1=C(C=CC(=C1)O)O

InChI

InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3

InChIKey

ZZXILYOBAFPJNS-UHFFFAOYSA-N

Compound name

2-octylbenzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 925
Patents: 222.16199 Da
Monoisotopic Mass: 5.3
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]+	223.169266	153.6
[M+Na]+	245.151208	159.9
[M-H]-	221.154714	154.2
[M+NH4]+	240.195813	171.1
[M+K]+	261.125148	156.0
[M+H-H2O]+	205.159250	147.8
[M+HCOO]-	267.160191	173.9
[M+CH3COO]-	281.175841	187.5
[M+Na-2H]-	243.136656	156.7
[M]+	222.16144142	155.2
[M]-	222.16253858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe