CID 116360

1,2-propanediol, 1-methyl-3-phenoxy-

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: 7
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]+	183.101576	140.0
[M+Na]+	205.083518	145.5
[M-H]-	181.087024	140.6
[M+NH4]+	200.128123	158.3
[M+K]+	221.057458	144.0
[M+H-H2O]+	165.091560	134.4
[M+HCOO]-	227.092501	159.9
[M+CH3COO]-	241.108151	176.9
[M+Na-2H]-	203.068966	144.1
[M]+	182.09375142	139.5
[M]-	182.09484858	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe