CID 101160

7598-63-2

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCC(CO)O

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-16-10-12-18(13-11-16)21-15-17(20)14-19/h10-13,17,19-20H,2-9,14-15H2,1H3

InChIKey

IHMSRKRQXGKFCB-UHFFFAOYSA-N

Compound name

3-(4-nonylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 294.21948 Da
Monoisotopic Mass: 5.2
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]+	295.226756	175.9
[M+Na]+	317.208698	179.0
[M-H]-	293.212204	175.2
[M+NH4]+	312.253303	189.9
[M+K]+	333.182638	175.2
[M+H-H2O]+	277.216740	168.7
[M+HCOO]-	339.217681	194.0
[M+CH3COO]-	353.233331	201.2
[M+Na-2H]-	315.194146	176.2
[M]+	294.21893142	179.3
[M]-	294.22002858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe