CID 116360

64039-44-7

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC(C(COC1=CC=CC=C1)O)O

InChI

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

InChIKey

XJBQYXCXGYSVBZ-UHFFFAOYSA-N

Compound name

1-phenoxybutane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 182.0943 Da
Monoisotopic Mass: 1.0
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]+	183.10158	140.0
[M+Na]+	205.08352	145.5
[M-H]-	181.08702	140.6
[M+NH4]+	200.12812	158.3
[M+K]+	221.05746	144.0
[M+H-H2O]+	165.09156	134.4
[M+HCOO]-	227.09250	159.9
[M+CH3COO]-	241.10815	176.9
[M+Na-2H]-	203.06897	144.1
[M]+	182.09375	139.5
[M]-	182.09485	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe