CID 44630004

1,3-bis(3-hydroxy-3-pentyl)benzene

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CCC(CC)(C1=CC(=CC=C1)C(CC)(CC)O)O

InChI

InChI=1S/C16H26O2/c1-5-15(17,6-2)13-10-9-11-14(12-13)16(18,7-3)8-4/h9-12,17-18H,5-8H2,1-4H3

InChIKey

DBVBDLSFXMYKIU-UHFFFAOYSA-N

Compound name

3-[3-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 250.19328 Da
Monoisotopic Mass: 3.4
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]+	251.200556	162.8
[M+Na]+	273.182498	168.1
[M-H]-	249.186004	163.3
[M+NH4]+	268.227103	179.1
[M+K]+	289.156438	164.7
[M+H-H2O]+	233.190540	157.7
[M+HCOO]-	295.191481	179.3
[M+CH3COO]-	309.207131	193.3
[M+Na-2H]-	271.167946	167.2
[M]+	250.19273142	163.8
[M]-	250.19382858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe