CID 85173

15895-54-2

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC(CO)(COC1=CC=CC=C1)O

InChI

InChI=1S/C10H14O3/c1-10(12,7-11)8-13-9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3

InChIKey

FDXOWEXWCPILKM-UHFFFAOYSA-N

Compound name

2-methyl-3-phenoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 182.0943 Da
Monoisotopic Mass: 0.8
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]+	183.101576	139.5
[M+Na]+	205.083518	145.9
[M-H]-	181.087024	140.3
[M+NH4]+	200.128123	158.0
[M+K]+	221.057458	143.9
[M+H-H2O]+	165.091560	134.3
[M+HCOO]-	227.092501	159.8
[M+CH3COO]-	241.108151	175.5
[M+Na-2H]-	203.068966	146.9
[M]+	182.09375142	139.8
[M]-	182.09484858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe