CID 5590

Triton x 100

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO

InChI

InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

InChIKey

JYCQQPHGFMYQCF-UHFFFAOYSA-N

Compound name

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6103
References: 20343
Patents: 250.19328 Da
Monoisotopic Mass: 4.6
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]+	251.200556	162.4
[M+Na]+	273.182498	168.3
[M-H]-	249.186004	164.4
[M+NH4]+	268.227103	179.6
[M+K]+	289.156438	165.8
[M+H-H2O]+	233.190540	157.1
[M+HCOO]-	295.191481	180.5
[M+CH3COO]-	309.207131	195.2
[M+Na-2H]-	271.167946	167.4
[M]+	250.19273142	165.3
[M]-	250.19382858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe