CID 12293196

Dtxsid001203766

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC1=CC=C(C=C1)OCCCCO

InChI

InChI=1S/C11H16O2/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7,12H,2-3,8-9H2,1H3

InChIKey

LDPGRBQOENRROR-UHFFFAOYSA-N

Compound name

4-(4-methylphenoxy)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 542
Patents: 180.11504 Da
Monoisotopic Mass: 2.3
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]+	181.122316	139.7
[M+Na]+	203.104258	146.7
[M-H]-	179.107764	141.8
[M+NH4]+	198.148863	159.3
[M+K]+	219.078198	144.5
[M+H-H2O]+	163.112300	134.0
[M+HCOO]-	225.113241	162.6
[M+CH3COO]-	239.128891	179.9
[M+Na-2H]-	201.089706	145.7
[M]+	180.11449142	141.7
[M]-	180.11558858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe