CID 4059

Mephenesin

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC1=CC=CC=C1OCC(CO)O

InChI

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

InChIKey

JWDYCNIAQWPBHD-UHFFFAOYSA-N

Compound name

3-(2-methylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 709
References: 5455
Patents: 182.0943 Da
Monoisotopic Mass: 1.4
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	139.1
[M+Na]+	205.083518	145.8
[M-H]-	181.087024	140.1
[M+NH4]+	200.128123	157.8
[M+K]+	221.057458	143.9
[M+H-H2O]+	165.091560	133.7
[M+HCOO]-	227.092501	160.0
[M+CH3COO]-	241.108151	177.2
[M+Na-2H]-	203.068966	143.8
[M]+	182.09375142	139.7
[M]-	182.09484858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe