CID 367371

Nsc637010

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CC1=C(C=CC(=C1)OCC(CO)O)C2=CC=CC=C2

InChI

InChI=1S/C16H18O3/c1-12-9-15(19-11-14(18)10-17)7-8-16(12)13-5-3-2-4-6-13/h2-9,14,17-18H,10-11H2,1H3

InChIKey

TVGMLVDBVKUDLV-UHFFFAOYSA-N

Compound name

3-(3-methyl-4-phenylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.12558 Da
Monoisotopic Mass: 2.6
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]+	259.132856	159.4
[M+Na]+	281.114798	165.7
[M-H]-	257.118304	163.4
[M+NH4]+	276.159403	174.8
[M+K]+	297.088738	161.8
[M+H-H2O]+	241.122840	152.2
[M+HCOO]-	303.123781	179.7
[M+CH3COO]-	317.139431	192.2
[M+Na-2H]-	279.100246	162.8
[M]+	258.12503142	159.9
[M]-	258.12612858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.